SophosQM: Accurate Binding Affinity Prediction in Compound Optimization.

ABSTRACT: The optimization of compounds' binding affinity for a biological target is a crucial aspect of the drug development process. Being able to accurately predict binding energies in advance of synthesizing compounds would have a massive impact on the speed of the drug discovery process. The ideal binding affinity prediction method should combine accuracy, reliability, and speed. In this paper, we present SophosQM, a quantum mechanics (QM)-based approach, which can accurately predict the binding affinities of compounds to proteins. The binding affinity predictive models generated by SophosQM are based on the fragment molecular orbital (FMO) method to estimate the enthalpic component of the binding free energy, and a macroscopic descriptor, clog P, is used as an approximation of the entro

SUBMITTER: Guareschi R 

PROVIDER: S-EPMC10157843 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature