NeuralDock: Rapid and Conformation-Agnostic Docking of Small Molecules.

ABSTRACT: Virtual screening is a cost- and time-effective alternative to traditional high-throughput screening in the drug discovery process. Both virtual screening approaches, structure-based molecular docking and ligand-based cheminformatics, suffer from computational cost, low accuracy, and/or reliance on prior knowledge of a ligand that binds to a given target. Here, we propose a neural network framework, NeuralDock, which accelerates the process of high-quality computational docking by a factor of 10⁶, and does not require prior knowledge of a ligand that binds to a given target. By approximating both protein-small molecule conformational sampling and energy-based scoring, NeuralDock accurately predicts the binding energy, and affinity of a protein-small molecule pair, based on prote

SUBMITTER: Sha CM 

PROVIDER: S-EPMC8980736 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature