Molecular Connectivity Predefines Polypharmacology: Aliphatic Rings, Chirality, and sp³ Centers Enhance Target Selectivity.

ABSTRACT: Dark chemical matter compounds are small molecules that have been recently identified as highly potent and selective hits. For this reason, they constitute a promising class of possible candidates in the process of drug discovery and raise the interest of the scientific community. To this purpose, Wassermann et al. (2015) have described the application of 2D descriptors to characterize dark chemical matter. However, their definition was based on the number of reported positive assays rather than the number of known targets. As there might be multiple assays for one single target, the number of assays does not fully describe target selectivity. Here, we propose an alternative classification of active molecules that is based on the number of known targets. We cluster molecules in four classe

SUBMITTER: Monteleone S 

PROVIDER: S-EPMC5581349 | biostudies-literature | 2017

REPOSITORIES: biostudies-literature