Electrostatic-field and surface-shape similarity for virtual screening and pose prediction.

ABSTRACT: We introduce a new method for rapid computation of 3D molecular similarity that combines electrostatic field comparison with comparison of molecular surface-shape and directional hydrogen-bonding preferences (called "eSim"). Rather than employing heuristic "colors" or user-defined molecular feature types to represent conformation-dependent molecular electrostatics, eSim calculates the similarity of the electrostatic fields of two molecules (in addition to shape and hydrogen-bonding). We present detailed virtual screening performance data on the standard 102 target DUD-E set. In its moderately fast screening mode, eSim running on a single computing core is capable of processing over 60 molecules per second. In this mode, eSim performed significantly better than all alternate methods for whi

SUBMITTER: Cleves AE 

PROVIDER: S-EPMC6856045 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature