Chem-X and CAMBRIDGE. Comparison of computer generated chemical structures with X-ray crystallographic data.
The structures of a number of molecules as determined by X-ray crystallography have been compared with the structures for the same molecules as calculated by the 3D structure generation program, Chem-X. In the group of molecules examined, ChemModel produced structures that were essentially identical to those based upon X-ray data in 57% of the cases. The corresponding figure for the widely used alternative model builder, CONCORD, was 38%. The superior performance of ChemModel was due entirely to that program's ability to generate multiple structures covering the entire conformational space.
Nicklaus
M C
MC
Laboratory of Medicinal Chemistry, DTP, DCT, National Cancer Institute, National Institutes of Health, Bethesda, Maryland 20892.
Milne
G W
GW
Zaharevitz
D
D
D001665:Binding Sites; D016208:Databases, Factual; D004798:Enzymes / Q000737:chemistry; D005069:Evaluation Studies as Topic; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D012984:Software; D014961:X-Ray Diffraction
D004798:Enzymes