[HTML][HTML] The physics behind water irregularity
The notion of asymmetrical Hydrogen Bond (O: HO) Cooperativity and Polarizability (HBCP)
has enabled exploration of the core physics behind irregularities of water and ice …
has enabled exploration of the core physics behind irregularities of water and ice …
Molecular dynamics in drug design
H Zhao, A Caflisch - European journal of medicinal chemistry, 2015 - Elsevier
Molecular dynamics (MD) simulations are useful tools for structure-based drug design. We
review recent publications in which explicit solvent MD was used at the initial or final stages …
review recent publications in which explicit solvent MD was used at the initial or final stages …
Small‐molecule inhibitors of METTL3, the major human epitranscriptomic writer
RK Bedi, D Huang, SA Eberle, L Wiedmer… - …, 2020 - Wiley Online Library
The RNA methylase METTL3 catalyzes the transfer of a methyl group from the cofactor S‐
adenosyl‐L‐methionine (SAM) to the N6 atom of adenine. We have screened a library of …
adenosyl‐L‐methionine (SAM) to the N6 atom of adenine. We have screened a library of …
Molecular docking-based computational platform for high-throughput virtual screening
B Zhang, H Li, K Yu, Z Jin - CCF Transactions on High Performance …, 2022 - Springer
Abstract Structure-based virtual screening is a key, routine computational method in
computer-aided drug design. Such screening can be used to identify potentially highly active …
computer-aided drug design. Such screening can be used to identify potentially highly active …
Exponential consensus ranking improves the outcome in docking and receptor ensemble docking
Consensus-scoring methods are commonly used with molecular docking in virtual screening
campaigns to filter potential ligands for a protein target. Traditional consensus methods …
campaigns to filter potential ligands for a protein target. Traditional consensus methods …
mTOR/EGFR/iNOS/MAP2K1/FGFR/TGFB1 are druggable candidates for N-(2, 4-difluorophenyl)-2′, 4′-difluoro-4-hydroxybiphenyl-3-carboxamide (NSC765598) …
Background The application of computational and multi-omics approaches has aided our
understanding of carcinogenesis and the development of therapeutic strategies …
understanding of carcinogenesis and the development of therapeutic strategies …
Leveraging uncertainty in machine learning accelerates biological discovery and design
Machine learning that generates biological hypotheses has transformative potential, but
most learning algorithms are susceptible to pathological failure when exploring regimes …
most learning algorithms are susceptible to pathological failure when exploring regimes …
Discovery of ZAP70 inhibitors by high-throughput docking into a conformation of its kinase domain generated by molecular dynamics
H Zhao, A Caflisch - Bioorganic & medicinal chemistry letters, 2013 - Elsevier
Very few selective inhibitors of the zeta-chain associated protein kinase 70 kDa (ZAP70)
have been reported despite its importance in autoimmune diseases. Here, to induce a fit of …
have been reported despite its importance in autoimmune diseases. Here, to induce a fit of …
Specific noncovalent interactions at protein-ligand interface: implications for rational drug design
Specific noncovalent interactions that are indicative of attractive, directional intermolecular
forces have always been of key interest to medicinal chemists in their search for the “glue” …
forces have always been of key interest to medicinal chemists in their search for the “glue” …
Enriching screening libraries with bioactive fragment space
By deconvoluting 238,073 bioactive molecules in the ChEMBL library into extended Murcko
ring systems, we identified a set of 2245 ring systems present in at least 10 molecules …
ring systems, we identified a set of 2245 ring systems present in at least 10 molecules …