INTRODUCTION. Receptor-ligand molecular docking is a structure-based approach widely
used by the scientific community in Medicinal Chemistry. The main objective is to assist the …

Background: Molecular docking is probably the most popular and profitable approach in
computer-aided drug design, being the staple technique for predicting the binding mode of …

The DockThor-VS platform (https://dockthor. lncc. br/v2/) is a free protein–ligand docking
server conceptualized to facilitate and assist drug discovery projects to perform docking …

Abstract BEAR (Binding Estimation After Refinement) is a computational method for structure-
based virtual screening. It was set up as a post-docking processing tool for the refinement of …

A common strategy for virtual screening considers a systematic docking of a large library of
organic compounds into the target sites in protein receptors with promising leads selected …

Docking is one of the most commonly used techniques in drug design. It is used for both
identifying correct poses of a ligand in the binding site of a protein as well as for the …

Main goal in drug discovery is the identification of drug-like compounds capable to modulate
specific biological targets. Thus, the prediction of reliable binding poses of candidate …

Molecular docking strategies are one of the most widely used techniques for predicting the
binding mode of a ligand and for obtaining new hits in virtual screening studies. In order to …

Background Computational approaches have emerged as an instrumental methodology in
modern research. For example, virtual screening by molecular docking is routinely used in …

Virtual screening of large compound databases, looking for potential ligands of a target
protein, is a major tool in computer-aided drug discovery. Throughout the years, different …