LigBuilder V3: A Multi-Target de novo Drug Design Approach.

ABSTRACT: With the rapid development of systems-based pharmacology and poly-pharmacology, method development for rational design of multi-target drugs has becoming urgent. In this paper, we present the first de novo multi-target drug design program LigBuilder V3, which can be used to design ligands to target multiple receptors, multiple binding sites of one receptor, or various conformations of one receptor. LigBuilder V3 is generally applicable in de novo multi-target drug design and optimization, especially for the design of concise ligands for protein targets with large difference in binding sites. To demonstrate the utility of LigBuilder V3, we have used it to design dual-functional inhibitors targeting HIV protease and HIV reverse transcriptase with three different strategy, inclu

SUBMITTER: Yuan Y 

PROVIDER: S-EPMC7059350 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature