Galileo: Three-dimensional searching in large combinatorial fragment spaces on the example of pharmacophores.

ABSTRACT: Fragment spaces are an efficient way to model large chemical spaces using a handful of small fragments and a few connection rules. The development of Enamine's REAL Space has shown that large spaces of readily available compounds may be created this way. These are several orders of magnitude larger than previous libraries. So far, searching and navigating these spaces is mostly limited to topological approaches. A way to overcome this limitation is optimization via metaheuristics which can be combined with arbitrary scoring functions. Here we present Galileo, a novel Genetic Algorithm to sample fragment spaces. We showcase Galileo in combination with a novel pharmacophore mapping approach, called Phariety, enabling 3D searches in fragment spaces. We estimate the effectiveness of the approa

SUBMITTER: Meyenburg C 

PROVIDER: S-EPMC10032335 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature