Improving Docking Performance Using Negative Image-Based Rescoring.

ABSTRACT: Despite the large computational costs of molecular docking, the default scoring functions are often unable to recognize the active hits from the inactive molecules in large-scale virtual screening experiments. Thus, even though a correct binding pose might be sampled during the docking, the active compound or its biologically relevant pose is not necessarily given high enough score to arouse the attention. Various rescoring and post-processing approaches have emerged for improving the docking performance. Here, it is shown that the very early enrichment (number of actives scored higher than 1% of the highest ranked decoys) can be improved on average 2.5-fold or even 8.7-fold by comparing the docking-based ligand conformers directly against the target protein's cavity shape and electrostati

SUBMITTER: Kurkinen ST 

PROVIDER: S-EPMC5879118 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature