Exploration of chemical space for drug discovery by database generation

摘要

Small molecule drug discovery requires constant innovation The exhaustive enumeration of the 26.4 million possible small organic molecules up to 17 atoms of C, N, O, F in the database GDB shows that 99.8 percent of the small molecule chemical space has yet to be explored. Guided by virtual screening tools, a proof-of-principle study shows that novel bioactive ligands from GBD can be readily identified. As an example, inhibitors of the NMDA-receptor glycine site, an important CNS target, are described.