DIY Virtual Chemical Libraries - Novel Starting Points for Drug Discovery.

ABSTRACT: The advancement of in silico technologies such as library enumeration and synthetic feasibility prediction has made drug discovery pipelines rely more and more on virtual libraries, which provide a significantly larger pool of compounds than in-stock supplier catalogs. Virtual libraries from external sources, however, may be associated with long delivery time and high cost. In this study, we present a Do-It-Yourself (DIY) combinatorial chemistry library containing over 14 million almost completely novel products built from 1000 low-cost building blocks based on robust reactions frequently applied at medicinal chemistry laboratories. The applicability of the DIY library for various drug discovery approaches is demonstrated by extensive physicochemical property, structural diversity p

SUBMITTER: Takacs G 

PROVIDER: S-EPMC10510501 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature