Retro Drug Design: From Target Properties to Molecular Structures.

ABSTRACT: To deliver more therapeutics to more patients more quickly and economically is the ultimate goal of pharmaceutical researchers. The advent and rapid development of artificial intelligence (AI), in combination with other powerful computational methods in drug discovery, makes this goal more practical than ever before. Here, we describe a new strategy, retro drug design, or RDD, to create novel small-molecule drugs from scratch to meet multiple predefined requirements, including biological activity against a drug target and optimal range of physicochemical and ADMET properties. The molecular structure was represented by an atom typing based molecular descriptor system, optATP, which was further transformed to the space of loading vectors from principal component analysis. Traditional predict

SUBMITTER: Wang Y 

PROVIDER: S-EPMC9198977 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature