ES-Screen: A Novel Electrostatics-Driven Method for Drug Discovery Virtual Screening.

ABSTRACT: Electrostatic interactions drive biomolecular interactions and associations. Computational modeling of electrostatics in biomolecular systems, such as protein-ligand, protein-protein, and protein-DNA, has provided atomistic insights into the binding process. In drug discovery, finding biologically plausible ligand-protein target interactions is challenging as current virtual screening and adjuvant techniques such as docking methods do not provide optimal treatment of electrostatic interactions. This study describes a novel electrostatics-driven virtual screening method called 'ES-Screen' that performs well across diverse protein target systems. ES-Screen provides a unique treatment of electrostatic interaction energies independent of total electrostatic free energy, typically employed by c

SUBMITTER: Issa NT 

PROVIDER: S-EPMC9736079 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature