Characterising the geometric diversity of functional groups in chemical databases.
We have developed a program, HookSpace, which provides a simplistic approach to assessing the diversity of molecular databases. The spatial relationship between pairs of intramolecular functional groups can be analysed in a variety of ways to provide both qualitative and quantitative measures of diversity. Results are described and contrasted for two commercially available databases and a combinatorial library of benzodiazepam derivatives. HookSpace highlights the main differences in molecular content of these data sets.
Boyd
S M
SM
Department of Chemistry, University of York, Heslington, U.K.
Beverley
M
M
Norskov
L
L
Hubbard
R E
RE
D018360:Crystallography, X-Ray; D016208:Databases, Factual; D003975:Diazepam / Q000031:analogs & derivatives / Q000737:chemistry; D015195:Drug Design; D008024:Ligands; D008958:Models, Molecular; D015394:Molecular Structure; D012984:Software
D008024:Ligands; D003975:Diazepam