Method for Estimation of Location of Active Sites of Biopolymers Based on Virtual Library Screening

摘要

A method and apparatus for estimating a location of one or more active sites on a target biopolymer molecular subset. The collective results for the likelihood of molecular combination between a collection of molecular subsets and the target biopolymer molecular subset are analyzed. The computational method utilizes an electrostatic affinity score for different configurations between the target biopolymer molecular subset and the molecular subsets of the collection. Favorable configurations are determined based on the affinity scores. These favorable configurations are then used to determine interaction loci, which are associated with regions of the target biopolymer molecular subset having a high likelihood of molecular combination. The locations of the active sites are then estimated from the interaction loci.