Small-molecule protein docking is an essential tool in drug design and to understand
molecular recognition. In the present work we introduce FlexAID, a small-molecule docking …

Increased interest in covalent drug discovery led to the development of computer programs
predicting binding mode and affinity of covalent inhibitors. Here we compare the …

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 …

A database consisting of 780 ligand− receptor complexes, termed SB2010, has been
derived from the Protein Databank to evaluate the accuracy of docking protocols for …

An important issue in developing protein–ligand docking methods is how to incorporate
receptor flexibility. Consideration of receptor flexibility using an ensemble of precompiled …

The template-based approach has been essential for achieving high-quality models in the
recent rounds of blind protein-protein docking competition CAPRI (Critical Assessment of …

When high-resolution structural data for a protein target are available, computationally'
docking'molecules from large databases into the protein structure and scoring their …

In the validation of protein− ligand docking protocols, performance is mostly measured
against native protein conformers, ie each ligand is docked into the protein conformation …

Molecular docking serves as an important tool in modeling protein–ligand interactions.
However, it is still challenging to incorporate overall receptor flexibility, especially backbone …

Molecular docking computationally predicts the conformation of a small molecule when
binding to a receptor. Scoring functions are a vital piece of any molecular docking pipeline …