SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces.

ABSTRACT: The growing size of make-on-demand chemical libraries is posing new challenges to cheminformatics. These ultra-large chemical libraries became too large for exhaustive enumeration. Using a combinatorial approach instead, the resource requirement scales approximately with the number of synthons instead of the number of molecules. This gives access to billions or trillions of compounds as so-called chemical spaces with moderate hardware and in a reasonable time frame. While extremely performant ligand-based 2D methods exist in this context, 3D methods still largely rely on exhaustive enumeration and therefore fail to apply. Here, we present SpaceGrow: a novel shape-based 3D approach for ligand-based virtual screening of billions of compounds within hours on a single CPU. Compared to a conven

SUBMITTER: Honig SMN 

PROVIDER: S-EPMC10944417 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature