Application of the 4D fingerprint method with a robust scoring function for scaffold-hopping and drug repurposing strategies.

ABSTRACT: Two factors contribute to the inefficiency associated with screening pharmaceutical library collections as a means of identifying new drugs: [1] the limited success of virtual screening (VS) methods in identifying new scaffolds; [2] the limited accuracy of computational methods in predicting off-target effects. We recently introduced a 3D shape-based similarity algorithm of the SABRE program, which encodes a consensus molecular shape pattern of a set of active ligands into a 4D fingerprint descriptor. Here, we report a mathematical model for shape similarity comparisons and ligand database filtering using this 4D fingerprint method and benchmarked the scoring function HWK (Hamza-Wei-Korotkov), using the 81 targets of the DEKOIS database. Subsequently, we applied our combined 4D fingerprint

SUBMITTER: Hamza A 

PROVIDER: S-EPMC4210175 | biostudies-literature | 2014 Oct

REPOSITORIES: biostudies-literature