Druggable chemical space and enumerative combinatorics.

ABSTRACT:

Background

There is a growing body of literature describing the properties of marketed drugs, the concept of drug-likeness and the vastness of chemical space. In that context, enumerative combinatorics with simple atomic components may be useful in the conception and design of structurally novel compounds for expanding and enhancing high-throughput screening (HTS) libraries.

Results

A random combination of mono- and diatomic carbon, hydrogen, nitrogen, and oxygen containing components in the absence of molecular weight constraints but with the ability to form rings affords virtual compounds that fall in bulk physicochemical space typically associated with drugs, but whose ring assemblies fall in new or under-represented areas of chemical shape space. When compared against co

SUBMITTER: Yu MJ 

PROVIDER: S-EPMC3641967 | biostudies-literature | 2013 Apr

REPOSITORIES: biostudies-literature