Lin_F9: A Linear Empirical Scoring Function for Protein-Ligand Docking.

ABSTRACT: Molecular docking is one of the most widely used computational tools in structure-based drug design and is critically dependent on accuracy and robustness of the scoring function. In this work, we introduce a new scoring function Lin_F9, which is a linear combination of nine empirical terms, including a unified metal bond term to specifically describe metal-ligand interactions. Parameters in Lin_F9 are obtained with a multistage fitting protocol using explicit water-included structures. For the CASF-2016 benchmark test set, Lin_F9 achieves the top scoring power among all 34 classical scoring functions for both original crystal poses and locally optimized poses with Pearson correlation coefficients (R) of 0.680 and 0.687, respectively. Meanwhile, in comparison with Vina, Lin_F9 achie

SUBMITTER: Yang C 

PROVIDER: S-EPMC8478859 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature