A coronavirus disease 2019 (COVID-19) caused by a severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has changed the world we know. With the rapidly increasing COVID-19 death toll, the design of efficient SARS-CoV-2 therapeutics is of great importance…
To combat a coronavirus disease 2019 (COVID-19) caused by a severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) safe, efficacious and specific antivirals are urgently needed…
Ligand binding affinity optimization is one of the major challenges in computational drug design. Alchemical binding free energy (BFE) calculations, which utilize molecular dynamics (MD) simulations in explicit solvent, can provide accurate predictions of protein-ligand binding affinity…
Accurate estimation of protein-ligand binding free energy (ABFE) is of primary importance for computer-aided drug design. Molecular dynamics (MD) based alchemical free energy simulation methods such as thermodynamic integration (TI) allow for rigorous ABFE calculation…
Accurate estimation of protein-ligand binding free energy (ABFE) is of primary importance for computer-aided drug design. Molecular dynamics (MD) based alchemical free energy simulation methods such as thermodynamic integration (TI) allow for rigorous ABFE calculation…
Accurate estimation of protein-ligand binding free energy (ABFE) is of primary importance for computer-aided drug design. Molecular dynamics (MD) based alchemical free energy simulation methods such as thermodynamic integration (TI) allow for rigorous ABFE calculation…
Accurate estimation of protein-ligand binding free energy (ABFE) is of primary importance for computer-aided drug design. Molecular dynamics (MD) based alchemical free energy simulation methods such as thermodynamic integration (TI) allow for rigorous ABFE calculation…
Quantitative estimation of the protein-ligand absolute binding free energy (ABFE) _in silico_ is a promising strategy to improve the efficiency of drug design…
The Critical Assessment of Computational Hit-Finding Experiments (CACHE) Challenge is focused on identifying small molecule inhibitors of protein targets…
The Critical Assessment of Computational Hit-Finding Experiments (CACHE) Challenge #1 is focused on the identification and optimization of novel small molecule inhibitors of the Leucine-Rich Repeat Kinase 2 (LRRK2) WD-40 Repeat (WDR) domain…
The recent ‘Big Bang’ of the Chemical Universe resulted in the explosion of vendor libraries into- and beyond billion ‘made on demand’ molecules. Because of that, a variety of methods of deep learning (DL) found broadest use in drug discovery workflows…
α-ketoglutarate-dependent non-heme iron enzymes have recently drawn significant attention for biocatalysis applications due to their catalytic flexibility and high efficiency…
Accurate prediction of properties that determines absorption, distribution, metabolism and excretion (ADME) behavior of drug molecules remains a crucial aspect of _in-silico_ drug discovery…