Binding-Site Match Maker (BSMM): A Computational Method for the Design of Multi-Target Ligands

Overview

Journal Molecules

Publisher MDPI

Specialty Biology

Date 2020 Apr 23

PMID 32316104

Authors

Jinming Zhou

Jian Hui Wu

Affiliations

Soon will be listed here.

Abstract

Multi-target ligand strategies provide a valuable method of drug design. However, to develop a multi-target drug with the desired profile remains a challenge. Herein, we developed a computational method binding-site match maker (BSMM) for the design of multi-target ligands based on binding site matching. BSMM was built based on geometric hashing algorithms and the representation of a binding-site with physicochemical (PC) points. The BSMM software was used to detect proteins with similar binding sites or subsites. In particular, BSMM is independent of protein global folds and sequences and is therefore applicable to the matching of any binding sites. The similar sites between protein pairs with low homology and/or different folds are generally not obvious to the visual inspection. The detection of such similar binding sites by BSMM could be of great value for the design of multi-target ligands.

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