Comparison of the NCI open database with seven large chemical structural databases.
作者： Johannes H. Voigt , Bruno Bienfait , Shaomeng Wang , Marc C. Nicklaus
DOI: 10.1021/CI000150T
关键词: Crystallographic data 、 Database 、 Chemical database 、 Crystallographic database 、 Information retrieval 、 Index (publishing) 、 Directory 、 Computer science
摘要: Eight large chemical databases have been analyzed and compared to each other. Central this comparison is the open National Cancer Institute (NCI) database, consisting of approximately 250 000 structures. The other are Available Chemicals Directory ("ACD," from MDL, release 1.99, 3D-version); ChemACX ("ACX," CamSoft, Version 4.5); Maybridge Catalog Asinex database (both as distributed by CamSoft part ChemInfo Sigma-Aldrich (CD-ROM, 1999 Version); World Drug Index ("WDI," Derwent, version 1999.03); organic Cambridge Crystallographic Database ("CSD," Data Center, 5.18). properties internal duplication rates; compounds unique database; cumulative occurrence in an increasing number databases; overlap identical between two similarity overlap; diversity; others. crystallographic CSD WDI show somewhat less with than those In particular collections commercial compilations vendor catalogs a substantial degree among Still, no completely subset any other, appears its own niche thus "raison d'etre". NCI has far highest that it. Approximately 200 structures were not found databases.
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