Scaffold-Based Libraries Versus Make-on-Demand Space: A Comparative Assessment of Chemical Content.

ABSTRACT: Chemical libraries are essential in drug discovery, providing a vast variety of compounds for screening and exploration. Previously, through collective efforts of chemoinformaticians and chemists, the group has created two libraries: the essential eIMS containing 578 in-stock compounds on plates ready for high throughput screening and a companion virtual library vIMS, containing 821.069 compounds derived from the scaffolds of the eIMS compounds, and decorated with substituents from customized collection of R-groups. In this article, validation of this library design approach is aimed, which is built on scaffold-based structuring and decoration guided by chemists' expertise. Specifically, its effectiveness is evaluated in comparison to the widely adopted reaction- and building block-based a

SUBMITTER: Bui L 

PROVIDER: S-EPMC12711158 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature