ChemFlow─From 2D Chemical Libraries to Protein-Ligand Binding Free Energies.

ABSTRACT: The accurate prediction of protein-ligand binding affinities is a fundamental problem for the rational design of new drug entities. Current computational approaches are either too expensive or inaccurate to be effectively used in virtual high-throughput screening campaigns. In addition, the most sophisticated methods, e.g., those based on configurational sampling by molecular dynamics, require significant pre- and postprocessing to provide a final ranking, which hinders straightforward applications by nonexpert users. We present a novel computational platform named ChemFlow to bridge the gap between 2D chemical libraries and estimated protein-ligand binding affinities. The software is designed to prepare a library of compounds provided in SMILES or SDF format, dock them into the protein bi

SUBMITTER: Barreto Gomes DE 

PROVIDER: S-EPMC9875305 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature