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New Frontiers and Opportunities for Chemistry: Materials
02:00pm - 04:00pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 45
Dr. H.N. Cheng, Organizer, Presider, USDA Agricultural Res. Service; Young-Shin Jun, Organizer, Presider, Washington University in St. Louis; Martin Kociolek, Organizer, Presider, Penn State Erie, The Behrend College; Michael Morello, Organizer, Presider, Retired: PepsiCo R&D
Division: [COMSCI] Committee on Science
Session Type: Oral - Virtual
Division/Committee: [COMSCI] Committee on Science

Chemistry is becoming increasingly multidisciplinary, and the future chemists and chemical engineers may find increasing opportunities to apply their chemical knowledge in new or expanded areas. Certainly, the skills and the tools of chemistry are positively needed to solve the grand challenges of today, such as diseases, climate change, energy, clean air and water, food, population, and sustainability. This colloquium will highlight some of the important growth areas, showing the prospects and opportunities for chemistry in the future. This symposium will also show how being adaptable, collaborative, and entrepreneurial will help chemists and chemical engineers succeed in the future.

Sunday
Getting in front of the additive manufacturing revolution: Sustainability needs and opportunities
02:00pm - 02:30pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 45
Joseph DeSimone, Presenter, Stanford University
Division: [COMSCI] Committee on Science
Session Type: Oral - Virtual
In 21 Lessons for the 21st Century, Yuval Noah Harari makes the point that the unintended consequences of too many breakthrough technologies threaten our future: Facebook set out to bring people together but grew to foster divisiveness; Juul intended to end smoking but triggered addiction to vaping; encrypted messaging designed to protect privacy enabled an underworld to thrive. He argues that liberalism has no answers to the biggest problems we face: ecological collapse and technological disruption. The proliferation of plastics and the lack of chemical circularity is the posterchild for this perspective. Recent advances in additive manufacturing technologies demonstrate how the industry is poised to make the jump from a “prototyping only” $8 billion industry to replace injection molding techniques—a $330 billion industry. As the initial stages of this major technology transition come into focus, we are at a unique moment in time to put polymer additive manufacturing on a sustainable trajectory. This talk will describe needs and opportunities for recyclable and upcyclable polymers in the context of this major transition, ultimately toward achieving a circular economy.
Sunday
Placing 3D bioprinting in the context of tissue fabrication
02:30pm - 03:00pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 45
Prof. Y Shrike Zhang, Presenter, Harvard Medical School
Division: [COMSCI] Committee on Science
Session Type: Oral - Virtual
Three-dimensional (3D) printing refers to the fabrication of constructs from a digital 3D model in a layer-wise or volumetric programmed manner. The flexibility, versatility, and functionality of 3D printing enable the fabrication of exquisite and intricate structures with maneuverable resolutions across multiple length scales. One major sub-category of 3D printing is 3D bioprinting, in which a combination of cells, growth factors, and biomaterials (i.e., bioink) may be used as the printing material for additive manufacturing of biological constructs. As an evolving field of biofabrication, 3D bioprinting is being explored for myriad applications including tissue engineering, regenerative medicine, patient-specific grafts, as well as tissue model engineering and personalizable drug screening, among others. Depending on the applications and the bioinks’ physicochemical properties, various technologies including nozzle-based and light-based are being developed for 3D bioprinting. This talk will provide an overview of the various bioprinting strategies developed or optimized within our laboratory over the past few years, with a number of examples that specifically relate chemistry to the improvement of bioprinting capacities also given.
Sunday
It’s about I: Invention, innovation, inspiration, and inclusivity
03:00pm - 03:30pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 45
Kathryn Uhrich, Presenter
Division: [COMSCI] Committee on Science
Session Type: Oral - Virtual
My research focuses on the design, synthesis and characterization of biocompatible, biodegradable polymers that serve a critical need in therapeutics/drug delivery. My most well-known invention is “PolyAspirin”; it was the first example of a polymer that degrades into a bioactive such as salicylic acid (SA) that can locally reduce inflammation and pain. These polymers were evaluated for various wound healing applications, such as promoting bone regeneration in diabetic animals. Another invention is the amphiphilic macromolecules (AMs), which are also bioactive. The bioactive AMs were unique therapeutic coatings for metal cardiac stents to reduce smooth muscle cell (SMC) proliferation and platelet adhesion in humans. To date, this research has produced more than 190 peer-reviewed papers and generated nearly $30 million in federal and corporate research funding. In entrepreneurship and technology transfer, I’m an inventor on more than 70 U.S. and international issued patents based upon research performed in my research labs. I’ve also been involved in multiple start-up companies centered on biomedical polymers and worked in close partnership with companies, such as BASF, Chanel, Colgate-Palmolive, DuPont, ExxonMobil, and L’Oréal. The partnerships are typically to develop new materials and/or products that are nontoxic and biodegradable that meet an unmet consumer need in pharmaceutics, medical devices, personal care, and environmental applications. Encouraging curiosity, brainstorming, preparing for failure, and promoting teamwork are keys to the success of my research labs.
Sunday
Materials opportunities in a post Moore era
03:30pm - 04:00pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 45
Rudy Wojtecki, Ph.D., Presenter, IBM Research
Division: [COMSCI] Committee on Science
Session Type: Oral - Virtual

As computational tasks and the complexity of addressable problems become more difficult computing will dramatically change. The future of computing may then shift from traditional architectures to an increased dependence on alternatives – deep neural networks for artificial intelligence and superconducting circuits for quantum computing, to name a few. It is, however, also important to acknowledge that scaling continues leading to the further densification of computational components. There are materials opportunities in both arenas. Our research efforts have focused on developing specialized stimuli-responsive material sets around two broad topic areas: (i) materials for area selective depositions and (ii) responsive materials for electronic packaging.
(i) Current approaches to nanoscale fabrication largely rely on subtractive processes, which often alters the chemical composition of a surface (such as oxidation) or damage materials by amorphizing an otherwise crystalline thin film, from reactive ion etching, for insance. As miniaturization reaches single nanometer regimes, surfaces and interfaces become dominant. The ability to add a film to a surface in a selected area allows one to grow components of a device without damage to surfaces or interfaces. With the use of specialized inhibiting chemistries area selective depositions can be achieved, with reduced defectivity as well as offering multiple capabilities such as self-aligning patternable monolayers that can be employed in an example of additive lithography.
(ii) As the packaging space is challenged to join an increasing number of separately manufactured components into integrated device the packaging materials requirements become more demanding. These materials sets make use of irreversible chemistries in curing and crosslinking that tend to reduce throughput and yield as errors or defects in processing cannot be addressed after processing. The ability to redesign these materials to introduce moieties that can be controllably broken and reformed offers the potential to access highly desirable materials characteristics in the packaging space such as reworkability and rehealability.

New Frontiers and Opportunities for Chemistry: Nanotechnology
04:30pm - 06:30pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 45
Dr. H.N. Cheng, Organizer, Presider, USDA Agricultural Res. Service; Young-Shin Jun, Organizer, Presider, Washington University in St. Louis; Martin Kociolek, Organizer, Presider, Penn State Erie, The Behrend College; Michael Morello, Organizer, Presider, Retired: PepsiCo R&D
Division: [COMSCI] Committee on Science
Session Type: Oral - Virtual
Division/Committee: [COMSCI] Committee on Science

Chemistry is becoming increasingly multidisciplinary, and the future chemists and chemical engineers may find increasing opportunities to apply their chemical knowledge in new or expanded areas. Certainly, the skills and the tools of chemistry are positively needed to solve the grand challenges of today, such as diseases, climate change, energy, clean air and water, food, population, and sustainability. This colloquium will highlight some of the important growth areas, showing the prospects and opportunities for chemistry in the future. This symposium will also show how being adaptable, collaborative, and entrepreneurial will help chemists and chemical engineers succeed in the future.

Sunday
Megalibraries: Tools for exploring and expanding the materials genome with big data and AI
04:30pm - 05:00pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 45
Professor Chad A. Mirkin, Presenter, Northwestern University
Division: [COMSCI] Committee on Science
Session Type: Oral - Virtual
The discovery of new materials has driven societal development throughout human history. Existing materials discovery strategies largely consist of serial or low-throughput experiments driven by chemical intuition or iterations on previous results and are too slow to match the materials complexity and diversity available through ever-developing synthesis techniques. Methods for high-throughput synthesis and screening, coupled with data-driven optimization processes are a route towards rapid materials discovery. We have developed a cantilever-free scanning probe lithography-based approach that, through the deposition of polymeric nanoreactors and thermal annealing, enables the synthesis of “megalibraries”, consisting of as many as 5 billion positionally encoded nanoparticles designed to systematically vary in composition and/or size. The megalibraries can be tailored to encompass a wide variety of alloy and phase-separated nanoparticles that are comprised of as many as 8 different elements with up to four phases and six interfaces. From these libraries, we have discovered new catalysts for energy relevant transformations, designed complex structural motifs into polyelemental nanoparticles both through computational and machine learning methods, and paved the way for rapid materials discovery and data generation.
Sunday
Discovery and commercialization of nanostructured zeolites: An example of chemistry entrepreneurship that creates value and reduces CO2 emissions
05:00pm - 05:30pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 45
Prof. Javier Garcia Martinez, Presenter, University of Alicante
Division: [COMSCI] Committee on Science
Session Type: Oral - Virtual
The development of intracrystalline mesoporosity within zeolites has been a long-standing goal in catalysis as it greatly contributes to alleviating the diffusion limitations of these widely used microporous materials. During my presentation, I will discuss the main techniques that have been developed during the last years to produce zeolites with controlled mesoarchitectures comparing the different methods, their advantages, and limitations. Among the different techniques used to characterize the composition, porosity, and structure of these materials, I will present unprecedented insights on the formation of intracrystalline mesoporosity in zeolites obtained by in situ synchrotron X-ray diffraction and Liquid Cell Transmission Electron Microscopy (Liq-TEM). By combining experimental results and theoretical calculations, the presence of intracrystalline mesoporosity was recently confirmed. Moreover, through the observation of individual zeolite crystals by Liq-TEM, we are able to provide the first time-resolved visualization of the formation of mesoporosity in zeolites.

The presence of this mesoporosity was further evidenced through ex situ gas adsorption, which also confirmed the preservation of most of the microporosity of the zeolites. All these new insights, obtained by combining a number of time-resolved techniques, are an example of the enormous potential of current in situ characterization methods for the rational design of hierarchical zeolites with superior properties and optimal catalytic performance as it has been proved at lab, pilot plant, and industrial scale.

These nanostructured catalysts, which are being produced at multi-ton scale by G.W. Grace, allow refiners to increase refining margins by as much as $0.90 per barrel and refinery profitability by $50 million per year. It is estimated that in a medium-size refinery the use of our technology allows for an annual reduction of 100,000 tons of CO2.

The commercialization of hierarchical zeolites through the MIT spin-off Rive Technology as superior refining catalysts is an example of academic entrepreneurship, which is expected to foster the development of new hierarchical zeolites and their use in both existing processes and new opportunities. Finally, I cover other applications of hierarchical zeolites in catalysis, including biomass valorization and fine chemistry, ending with a personal view of the new directions, and opportunities in this field.

Sunday
Multivariate reticular chemistry
05:30pm - 06:00pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 45
Omar Yaghi, Presenter
Division: [COMSCI] Committee on Science
Session Type: Oral - Virtual
Chemists consider compounds having the same chemical composition, formula, and structure (the pattern of connectivity and geometry) to be the same except in the case of isomers where the atoms in molecules differ only by their spatial arrangement. This presentation will introduce multivariate reticular structures (such as MOFs) in which the spatial arrangement of multiple functionalities or metals varies across the crystal. Two such multivariate MOFs having the same composition, formula, and structure are likely not to be identical since their sequences (the spatial arrangement of variants) across the two MOF crystal structures are different. It is worth noting that recent evidence show that sequences in MOFs can adopt random arrangements of variants; however, conditions can be created for biasing of variants in order to achieve MOFs having sequences containing non-random short and long repeats. There is also evidence that some of these multivariate systems being endowed by sequences give rise to properties where the whole performs better than the sum of the parts. We, therefore, propose that sequences in synthetic crystals be added to the criteria of sameness for its impact on the properties of compounds.
Sunday
Withdrawn
06:00pm - 06:30pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 45
Division: [COMSCI] Committee on Science
Session Type: Oral - Virtual

New Frontiers and Opportunities for Chemistry: Catalysis
07:00pm - 09:00pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 06
Dr. H.N. Cheng, Organizer, Presider, USDA Agricultural Res. Service; Young-Shin Jun, Organizer, Presider, Washington University in St. Louis; Martin Kociolek, Organizer, Presider, Penn State Erie, The Behrend College; Michael Morello, Organizer, Presider, Retired: PepsiCo R&D
Division: [COMSCI] Committee on Science
Session Type: Oral - Virtual
Division/Committee: [COMSCI] Committee on Science

Chemistry is becoming increasingly multidisciplinary, and the future chemists and chemical engineers may find increasing opportunities to apply their chemical knowledge in new or expanded areas. Certainly, the skills and the tools of chemistry are positively needed to solve the grand challenges of today, such as diseases, climate change, energy, clean air and water, food, population, and sustainability. This colloquium will highlight some of the important growth areas, showing the prospects and opportunities for chemistry in the future. This symposium will also show how being adaptable, collaborative, and entrepreneurial will help chemists and chemical engineers succeed in the future.

Sunday
Solar photoelectrochemical and photocatalytic systems for sustainable environment
07:00pm - 07:30pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 06
Dr. Wonyong Choi, Presenter, Pohang University of Science & Technology (POSTECH)
Division: [COMSCI] Committee on Science
Session Type: Oral - Virtual
The photoinduced electron transfer process occurring on the semiconductor surface is being extensively investigated as a sustainable technology that can utilize solar energy for various energy and environmental applications. Metal oxides such as TiO2, WO3, and Fe2O3 and polymeric carbon nitride that consist of earth-abundant elements are the most practical base materials for photoelectrochemical (PEC) and photocatalytic (PC) conversion systems. The interfacial engineering of the semiconductor electrodes and nanoparticles can optimize the photoconversion reactions of diverse characteristics (e.g., degradation of pollutants, production of solar fuels and chemicals). In this talk, the developments of PEC and PC systems for sustainable purposes will be introduced and discussed, which include the PEC synthesis of H2O2 through dioxygen reduction, photocatalytic air purification, photocatalytic denitrification, and PEC water treatment. The limitations and challenges in PEC and PC systems for sustainable environment applications will be discussed.
Sunday
Catalyzing chemical transformations for global sustainability
07:30pm - 08:00pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 06
Thomas Jaramillo, Presenter, Stanford University
Division: [COMSCI] Committee on Science
Session Type: Oral - Virtual
Our modern world is powered by chemical transformations that benefit the lives of billions. These transformations can be found across many sectors, including transportation, heating and cooling, electricity, food production, and manufacturing, among many others. To date, fossil resources have provided the majority of the energy demanded by the global economy, and thanks to human ingenuity over decades (and centuries) we have been able to develop large-scale chemical processes that can make use of the fossil resources to provide for many across the globe in a cost-effective manner. However, there are many challenges to the current paradigm, as (1) modern processes are generally not sustainable, and (2) while they provide for billions, there are billions of others who have minimal access to the modern energy system. This paper will describe efforts envisioned for a future paradigm. In particular, the paper will discuss the development of new catalysts and new processes that can make use of renewable resources in the production, storage, and utilization of important molecular products. Examples include hydrogen (H2), carbon-based fuels and chemicals, and NH3 fertilizer, among others. A key focus of the paper will be on the fundamental design and development of catalyst systems that can execute desired chemical transformations with high activity, selectivity, and durability, along with the integration of such catalysts into devices that can achieve high-performance, paving the path ahead for new, sustainable technologies.
Sunday
Towards a sustainable chemical industry: Opportunities and challenges
08:00pm - 08:30pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 06
Bala Subramaniam, Presenter
Division: [COMSCI] Committee on Science
Session Type: Oral - Virtual
The sustainable growth of the global chemical enterprise requires new technologies to make chemical and fuel precursors from both traditional as well as emerging feedstocks. Such technologies must be resource-efficient (conserve feedstock and energy) and admit attributes such as process intensification, avoidance of toxic substances, inherent safety and minimization of carbon footprint. This talk will highlight examples of such alternative technology concepts developed at the CEBC during the last decade. These include a liquid phase ethylene oxide technology where ethylene is selectively oxidized with a methyltrioxorhenium catalyst with no substrate/product burning to CO2, catalytic spray oxidation of p-xylene in air to polymer-grade terephthalic acid in one step eliminating the expensive purification step required in the conventional process, safe ozonolysis to cleave C=C bonds in biomass-derived substrates to make renewable chemicals, and intensified electrocatalytic CO2 reduction in liquid CO2 medium. The role of quantitative sustainability analyses in the development and licensing of these technologies will also be discussed.
Sunday
Applications of plasmonic catalysis to organic transformations
08:30pm - 09:00pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 06
Prof. Audrey Moores, Presenter, McGill University
Division: [COMSCI] Committee on Science
Session Type: Oral - Virtual
Our group has worked on the design of novel nanoplasmonic systems for their use as photocatalysts applied to organic transformations.1 We have employed Ag nanocubes for hydrogen activation and hydrogenation of ketones and aldehydes via irradiation at 405 nm, corresponding to the position of the plasmon band of the nanocubes.2 Exposure to other wavelengths, or absence of light failed to provide activity thus proving the plasmonic effect. Compared to other catalytic systems, the plasmonically activated catalyst provides access to primary and secondary alcohols using milder conditions, in a highly atom economical fashion. We have also developed Ru decorated Au nanoparticles able to tackle the difficult arene hydrogenation under mild conditions.3 Light irradiation of this system at the wavelength of the Au NP surface plasmon resonance afforded reaction rate acceleration of about 11 fold in both model reactions of alkene and arene reduction of atmospheric or mild pressures. In another example, we designed a silica-covered Ag nanosupport to enhance the performance of tris(bipyridine)ruthenium(ii) in oxidative organic transformations.4 The excitation of the surface plasmon resonance of the Ag core enables an enhancement of both the catalytic activity as well as fluorescence of the dye, which is dependant on the distance between them. Transmission Electron Microscopy - Electron Energy Loss Spectroscopy allowed to gain insight into the intensity of the surface plasmon resonance around the plasmonic metal in both the Ru and Ag NPs presented.
Natural products & food informatics:
10:30am - 12:30pm USA / Canada - Eastern - August 23, 2021 | Room: Zoom Room 03
Jose Medina-Franco, Organizer, Universidad Nacional Autonoma de Mexico; Dr. Abraham Madariaga, Presider, Universidad Nacional Autonoma de Mexico
Division: [CINF] Division of Chemical Information
Session Type: Oral - Virtual
Division/Committee: [CINF] Division of Chemical Information

The symposium presents advances on informatics applications to advance natural products research including but not limited to drug discovery, and food chemistry. Examples of contributions include developments on compound databases, web servers, molecular modeling, screening, analysis of natural products and food chemicals. Contributions to de novo design of compounds inspired by natural or food chemicals are also welcome.

Monday
CAS: providing access to more than 110 years of natural products research
10:30am - 10:50am USA / Canada - Eastern - August 23, 2021 | Room: Zoom Room 03
Dr. Elaine N Cheeseman, Presenter, CAS
Division: [CINF] Division of Chemical Information
Session Type: Oral - Virtual
Rapid growth in research on the use of natural products and related compounds for consumer goods and medical therapies is driving the need for scientific and patent information to guide research and protect innovations. For over 110 years, CAS has been providing access to research on chemistry and surrounding areas, including natural products, from patents, non-patents, and other document types. CAS’ intellectual indexing includes concepts, exemplified compounds, Markush structures, and reactions to enable the retrieval of information relating to natural products research. The sources can be searched in a variety of ways depending on the type of information which is required. This information is accessible on both STNext and SciFinder-n. A new CAS visualization tool, ChemScape, will be shown using a natural products example.
Monday
Collecting and standardizing natural products: The COCONUT project
10:50am - 11:10am USA / Canada - Eastern - August 23, 2021 | Room: Zoom Room 03
Dr. Maria Sorokina, Presenter, Friedrich-Schiller University Jena; Christoph Steinbeck
Division: [CINF] Division of Chemical Information
Session Type: Oral - Virtual

Natural products (NP), biomolecules produced by living organisms, inspire the pharmaceutical industry and drug design due to their bioactive structural properties. To facilitate in silico NP studies, we assembled the COllection of Open Natural Products (COCONUT) from more than 55 open resources and it is currently the biggest repository for validated and predicted NP. A multitude of molecular features is precalculated for the NPs in COCONUT, facilitating compound search and selection on physicochemical and structural properties.
The COCONUT database is free and open to all users. Its web interface allows for diverse simple searches (e.g. by molecule name, InChI, InChI key, SMILES, molecular formula, predicted bioactivity), advanced search by molecular features, but also chemical searches based on structure similarity and substructure. The database offers simplified downloads of all data and search results. The database can also be queried via a REST API. COCONUT is also one of the first big chemical databases entirely relying on document-based NoSQL technology, which greatly facilitates future data model enhancements and the addition of new features.
COCONUT web is freely available at https://coconut.naturalproducts.net.

Monday
SistematX, a free web portal for the management of secondary metabolites
11:10am - 11:30am USA / Canada - Eastern - August 23, 2021 | Room: Zoom Room 03
Division: [CINF] Division of Chemical Information
Session Type: Oral - Virtual
Natural products (NP) and their secondary metabolites are promising starting points for the development of prototypes and new drugs, being a large part of the new treatments against countless diseases, directly or indirectly related to them. Currently, the computational approaches have a prominent role in NP-based drug discovery, these include the development and the use of NP databases, which have provided access to chemical, biological, pharmacological, toxicological, and structural data on NPs. Here, a Web Portal of secondary metabolites called SistematX is described (freely available to consult at http://sistematx.ufpb.br.), which was developed at the Federal University of Paraíba, Brazil, being introduced for the first time in 2018, considering the following aspects: (a) the ability to search by structure, SMILES (Simplified Molecular-Input Line-Entry System) code, compound name and species; (c) compound data results include important characteristics for natural products chemistry, including the generation and visualization of Hydrogen-1 and Carbon-13 nuclear magnetic resonance spectra, calculation of some physicochemical, drug-like, and lead-like properties, as well as biological activity profiles; (d) the user can find specific information for taxonomic rank (from family to species) of the plant from which the compound was isolated, the searched-for molecule, the bibliographic reference and Global Positioning System (GPS) coordinates; and (e) The ability to save chemical structures found by searching with the batch download option. SistematX also allows registered users to log in to the data management area and gain access to the administration pages.
Monday
NP navigator: A new look at the natural product chemical space
11:30am - 11:50am USA / Canada - Eastern - August 23, 2021 | Room: Zoom Room 03
Division: [CINF] Division of Chemical Information
Session Type: Oral - Virtual
Natural products (NPs), being evolutionary selected to bind to biological macromolecules, remained an important source of inspiration for medicinal chemists even after the advent of efficient drug discovery technologies. Thus, there is a strong demand for efficient and user-friendly computational tools that allow to analyze large libraries of NPs. Over the past 20 years, a lot of scientific reports exhaustively analyzed the chemical space of NPs in the medicinal chemistry context. Most of them, however, simply report static results of particular compound library analysis, without possibility to explore the chemical space of NPs via interactive interface.
In this context, we present NP Navigator – a free, intuitive online tool for visualization and navigation through the NPs chemical space. It is based on the hierarchical ensemble of more than 200 generative topographic maps(GTM), featuring NPs from the COlleCtion of Open NatUral producTs (COCONUT), bioactive compounds from ChEMBL and commercially available molecules from ZINC. Being a nonlinear probabilistic dimensionality reduction method, GTM is well suited to power NP Navigator. It has already proven to be a successful approach for the visualization and analysis of large chemical libraries. Hierarchical extension of GTM, combined with maximum common substructure (MCS) detection, allows to establish the link between the generalized visualization of the known chemical space of NPs/NP-like molecules and structural features of small compound clusters.
As a result, NP Navigator allows to efficiently analyze different aspects of NPs - chemotype distribution, physicochemical properties, reported and/or predicted biological activity and commercial availability of NPs. The latter concerns not only purchasable NPs but also their close analogs that can be considered as pseudo-NPs. Users are welcome not only to browse through hundreds of thousands of compounds from ZINC, ChEMBL and COCONUT but also to project several external molecules that play the role of “chemical trackers” allowing to trace particular chemotypes in the NPs chemical space and detect analogs of the compound of interest. Web-based implementation of NP Navigator is freely accessible by the link - https://infochm.chimie.unistra.fr/npnav/chematlas_userspace.

Monday
Navigating the known natural products chemical space
11:50am - 12:10pm USA / Canada - Eastern - August 23, 2021 | Room: Zoom Room 03
Division: [CINF] Division of Chemical Information
Session Type: Oral - Virtual
Natural products have traditionally played a key role in the discovery and development of flavour ingredients and biologically active molecules alike. The breakthroughs in analytical technologies, particularly NMR and a plethora of LCs, led to a dramatic increase in published structures of natural compounds. This progress was fueled by the interest in natural compounds as leads for novel active pharmaceutical ingredients and cross-fertilized by the major progress in organic synthesis.

Traditionally, the flavour and fragrance industry has intensively leveraged worldwide nature-derived materials generating highly effective ingredients. However, navigating the known natural products chemical space in a systematic way to identify high value compounds can be a daunting task for researchers. In order to fully leverage the biological relevance and biosynthetic origin of natural products, as well as their chemical characteristics and diversity, tools are needed to allow for a systematic representation and navigation of the chemical space of natural products.

Here we are describing approaches for the representation and interactive visualization of the natural products chemical space, allowing the rapid identification of areas of relative low interest, as well as high-value sub-spaces. The integration of structural data with data from physico-chemical parameters, to occurrence in nature and biological activities, enable an effective navigation and identification of spaces of interest and structurally closely related members of natural products.

Monday
Exploring microbial and plant natural products in the MAP4 chemical space
12:10pm - 12:30pm USA / Canada - Eastern - August 23, 2021 | Room: Zoom Room 03
Alice Capecchi, Presenter, Universität Bern; Prof. Jean-Louis Reymond, University of Bern
Division: [CINF] Division of Chemical Information
Session Type: Oral - Virtual
We recently reported the MinHashed Atom-Pair fingerprint up to a radius of four bonds (MAP4) as a new type of molecular fingerprint suitable for big data settings applicable across very different molecule families spanning from small molecule drugs to complex natural products (NPs), peptides and oligonucleotides. Here we used MAP4 to analyze NPs in the recently reported NPAtlas and COCONUT (Collection of Open Natural Products database) databases, two recently reported public collections of NPs and NP-like molecules. We show that MAP4 organizes NPs in different structural families visible in a TMAP layout, enabling a global understanding of the database. These and other interactive MAP4 TMAPs can be found at https://tm.gdb.tools/map4/. Furthermore, we show that a support vector machine (SVM) classifier trained with MAP4 data can be used to classify NPs according to their plant, bacterial of fungal origin. These tools provide new opportunities to better understand the structural diversity of NPs.

New Frontiers and Opportunities for Chemistry: Therapeutics and Diagnostics
10:30am - 12:30pm USA / Canada - Eastern - August 23, 2021 | Room: Zoom Room 47
Dr. H.N. Cheng, Organizer, Presider, USDA Agricultural Res. Service; Young-Shin Jun, Organizer, Presider, Washington University in St. Louis; Martin Kociolek, Organizer, Presider, Penn State Erie, The Behrend College; Michael Morello, Organizer, Presider, Retired: PepsiCo R&D
Division: [COMSCI] Committee on Science
Session Type: Oral - Virtual
Division/Committee: [COMSCI] Committee on Science

Chemistry is becoming increasingly multidisciplinary, and the future chemists and chemical engineers may find increasing opportunities to apply their chemical knowledge in new or expanded areas. Certainly, the skills and the tools of chemistry are positively needed to solve the grand challenges of today, such as diseases, climate change, energy, clean air and water, food, population, and sustainability. This colloquium will highlight some of the important growth areas, showing the prospects and opportunities for chemistry in the future. This symposium will also show how being adaptable, collaborative, and entrepreneurial will help chemists and chemical engineers succeed in the future.

Monday
Kidney dialysis: A multidisciplinary nexus for chemistry, physics, engineering, biology and medicine
10:30am - 11:00am USA / Canada - Eastern - August 23, 2021 | Room: Zoom Room 47
Dr. Buddy D. Ratner, Presenter, University of Washington
Division: [COMSCI] Committee on Science
Session Type: Oral - Virtual
Chronic kidney disease affects more than 700,000,000 people worldwide. There are about 3,000,000 people worldwide with end stage kidney disease (ESKD) on maintenance hemodialysis, essential to sustaining their lives. As many as 7,000,000 people worldwide each year will die due to lack of access to this complex and expensive technology. When a patient starts hemodialysis, average lifetimes are 4-5 years. Dialysis therapies cost the world over $100B each year. Dialysis is an environmental disaster with over 187,200,000,000 liters of high quality water used each year and over 1.8 million kilometers of PVC tubing consumed and tossed in the trash each year. There have been only incremental advances in the technology of chronic dialysis since it was introduced in Seattle in 1960. The University of Washington Center for Dialysis Innovation (CDI), some 15 lead investigators and 30 students and postdocs, is committed to developing wearable and portable forms of hemodialysis using 1 liter of water and more closely emulating the 24/7 toxin clearance provided by the heathy kidney. Chemistry and chemical engineering play a major role in this transformational medical device development. To meet this objective CDI uses TiO2 photocatalysis, improved blood compatibility based upon zwitterionic and fluoropolymer surfaces, molecularly imprinted polymers and enhanced skin and blood vessel healing based upon precision porous polymers. These technological approaches and the CDI systems engineering for integrating these developments will be summarized in this talk.
Monday
Environment sensitive molecules as next-generation biomarkers for point-of-care diagnostics
11:00am - 11:30am USA / Canada - Eastern - August 23, 2021 | Room: Zoom Room 47
Division: [COMSCI] Committee on Science
Session Type: Oral - Virtual
Point-of-care tuberculosis (TB) diagnostic methods that are fast, inexpensive, and operationally simple are urgently needed. Here, we report on solvatochromic dye trehalose conjugates that permit the detection of Mycobacterium tuberculosis (Mtb), the causative agent of TB. Designed to undergo fluorescence enhancement upon metabolic activation, the fluorogenic trehalose probes enable the rapid, no-wash visualization of mycobacteria and corynebacteria, without nonspecific labeling of Gram-positive or Gram-negative bacteria. Labeling is inhibited by treatment with TB drugs suggesting the probes can report on drug resistance or susceptibility. Lastly, DMN-Tre labeled Mtb in TB-positive human sputum and blood samples, suggesting that this operationally simple method may be deployable for TB diagnosis at the point-of-care.
Monday
Mass spectrometry, molecular data, and cancer diagnosis: Advances and challenges towards clinical use
11:30am - 12:00pm USA / Canada - Eastern - August 23, 2021 | Room: Zoom Room 47
Livia S. Eberlin, Presenter, The University of Texas at Austin
Division: [COMSCI] Committee on Science
Session Type: Oral - Virtual
Mass spectrometry is a powerful technology to acquire chemical and molecular profiles from biological samples with unparalleled sensitivity and chemical specificity. Using direct analysis by mass spectrometry, hundreds of molecular ions including metabolites, lipids and protein species can be rapidly detected and identified from clinical specimens. In my research group, we develop and employ mass spectrometry technologies to rapidly analyze and diagnose clinical samples with the goal of expediting clinical decision making and improving treatment and outcome for patients. In this presentation, I will highlight our research using desorption electrospray ionization and statistical classifiers to diagnose clinical biopsies of indeterminate thyroid tumors in order to improve preoperative diagnosis for patients. Classification models pinpointing the important role of several diagnostic metabolites correlated to gene expression results will be discussed. I will also describe our research developing the MasSpec Pen technology as a handheld device integrated to a mass spectrometer for detection of rich molecular profiles directly from in vivo and ex vivo tissues on clinically relevant timescales (<15 seconds). The complex molecular data generated by the MasSpec Pen used in conjunction with machine learning methods allows for the development of powerful statistical models capable of distinguishing disease states with high accuracies (92-98%, depending on tissue type). In particular, I will discuss my team's effort translating and testing the MasSpec Pen technology in the operating room, and our findings applying classification models to diagnose intraoperative data. Challenges and opportunities to improve data analysis and statistical classification methods will also be presented.
Monday
Translating nature's chemical repertoire: Opportunities for chemists and chemical engineers
12:00pm - 12:30pm USA / Canada - Eastern - August 23, 2021 | Room: Zoom Room 47
Dr. Kerry L McPhail, Presenter, Oregon State University College of Pharmacy; Nicholas Oberlies, Presenter
Division: [COMSCI] Committee on Science
Session Type: Oral - Virtual
Natural products research has contributed tremendously to human health and well-being, providing unique opportunities in animal health and agriculture as well as human disease treatment, as exemplified by the work of Nobel Laureates Tu Youyou and Satoshi Õmura. This highly interdisciplinary field is being accelerated by multi-disciplinary collaborations to address the central methodological and technical hurdles impeding translation of chemically and biologically complex natural products to applications for human health and well-being. The evolution of natural products as potentially multifunctional ligands with highly specific affinities for disease-relevant targets has provided opportunities to develop therapeutic agents for cancers, infectious diseases and neurological disorders in particular. To effectively study and translate natural products discoveries, accelerated and early determination of natural product structure and biological function in the context of complex mixtures is needed to prioritize the development of new results and reduce the discovery of nuisance compounds or compounds that act on well-known targets. Multi-omics era transformational advances in the molecular genetics of natural product biosynthesis, chemical biology for disease mechanisms and analytical technologies for enhanced metabolomics and structure elucidation stand to be leveraged further by computational tools that incorporate machine learning for discovery of natural products and their biological signatures. These enhanced capabilities are relevant to synthetic chemistry and biology for natural products production, as well as to elucidation of molecular target and biological mechanism. While many times suffixes like 'omics' get appended to these fields, and while biological endpoints are often a key driver, skills in chemistry and chemical engineering remain foundational and required to help unlock some of nature's chemical secrets, especially within the framework of a multidisciplinary team.