Virtual Screening with Gnina 1.0.

ABSTRACT: Virtual screening-predicting which compounds within a specified compound library bind to a target molecule, typically a protein-is a fundamental task in the field of drug discovery. Doing virtual screening well provides tangible practical benefits, including reduced drug development costs, faster time to therapeutic viability, and fewer unforeseen side effects. As with most applied computational tasks, the algorithms currently used to perform virtual screening feature inherent tradeoffs between speed and accuracy. Furthermore, even theoretically rigorous, computationally intensive methods may fail to account for important effects relevant to whether a given compound will ultimately be usable as a drug. Here we investigate the virtual screening performance of the recently released Gnina mol

SUBMITTER: Sunseri J 

PROVIDER: S-EPMC8659095 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature