Generate what you can make: achieving in-house synthesizability with readily available resources in de novo drug design.

ABSTRACT: Computer-Aided Synthesis Planning (CASP) and CASP-based approximated synthesizability scores have rarely been used as generation objectives in Computer-Aided Drug Design despite facilitating the in-silico generation of synthesizable molecules. However, these synthesizability approaches are disconnected from the reality of small laboratory drug design, where building block resources are limited, thus making the notion of in-house synthesizability with already available resources highly desirable. In this work, we show a successful in-house de novo drug design workflow generating active and in-house synthesizable ligands of monoglyceride lipase (MGLL). First, we demonstrate the successful transfer of CASP from 17.4 million commercial building blocks to a small laboratory setting of roughly 6

SUBMITTER: Hassen AK 

PROVIDER: S-EPMC11954305 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature