Ontology highlight
ABSTRACT:
SUBMITTER: Reymond JL
PROVIDER: S-EPMC3447393 | biostudies-literature | 2012 Sep
REPOSITORIES: biostudies-literature
Reymond Jean-Louis JL Awale Mahendra M
ACS chemical neuroscience 20120425 9
Herein we review our recent efforts in searching for bioactive ligands by enumeration and virtual screening of the unknown chemical space of small molecules. Enumeration from first principles shows that almost all small molecules (>99.9%) have never been synthesized and are still available to be prepared and tested. We discuss open access sources of molecules, the classification and representation of chemical space using molecular quantum numbers (MQN), its exhaustive enumeration in form of the ...[more]