Algorithm selection for protein-ligand docking: strategies and analysis on ACE.

ABSTRACT: The present study investigates the use of algorithm selection for automatically choosing an algorithm for any given protein-ligand docking task. In drug discovery and design process, conceptualizing protein-ligand binding is a major problem. Targeting this problem through computational methods is beneficial in order to substantially reduce the resource and time requirements for the overall drug development process. One way of addressing protein-ligand docking is to model it as a search and optimization problem. There have been a variety of algorithmic solutions in this respect. However, there is no ultimate algorithm that can efficiently tackle this problem, both in terms of protein-ligand docking quality and speed. This argument motivates devising new algorithms, tailored to the particula

SUBMITTER: Chen T 

PROVIDER: S-EPMC10201035 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature