ETOX ALLIES: an automated pipeLine for linear interaction energy-based simulations.

ABSTRACT:

Background

Computational methods to predict binding affinities of small ligands toward relevant biological (off-)targets are helpful in prioritizing the screening and synthesis of new drug candidates, thereby speeding up the drug discovery process. However, use of ligand-based approaches can lead to erroneous predictions when structural and dynamic features of the target substantially affect ligand binding. Free energy methods for affinity computation can include steric and electrostatic protein-ligand interactions, solvent effects, and thermal fluctuations, but often they are computationally demanding and require a high level of supervision. As a result their application is typically limited to the screening of small sets of compounds by experts in molecular modeling.

Results</

SUBMITTER: Capoferri L 

PROVIDER: S-EPMC5696310 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature