Attracting Cavities 2.0: Improving the Flexibility and Robustness for Small-Molecule Docking.

ABSTRACT: Molecular docking is a computational approach for predicting the most probable position of a ligand in the binding site of a target macromolecule. Our docking algorithm Attracting Cavities (AC) has been shown to compare favorably to other widely used docking algorithms [Zoete, V.; et al. J. Comput. Chem. 2016, 37, 437]. Here we describe several improvements of AC, making the sampling more robust and providing more flexibility for either fast or high-accuracy docking. We benchmark the performance of AC 2.0 using the 285 complexes of the PDBbind Core set, version 2016. For redocking from randomized ligand conformations, AC 2.0 reaches a success rate of 73.3%, compared to 63.9% for GOLD and 58.0% for AutoDock Vina. Due to its force-field-based scoring function and its thorough sampling

SUBMITTER: Rohrig UF 

PROVIDER: S-EPMC10305763 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature