Two databases have been constructed to facilitate applications of cheminformatics and molecular modeling to medicinal plants. The first contains data on known chemical constituents of 240 commonly used Chinese herbs, the other contains information on target specificities of bioactive plant compounds. Structures are available for all compounds. In the case of the Chinese herbal constituents database, further details include trivial and systematic names, compound class and skeletal type, botanical and Chinese (pinyin) names of associated herb(s), CAS registry number, chirality, pharmacological and toxicological information, and chemical references. For the bioactive plant compounds database, details of molecular target(s), IC50 and related measures, and associated botanical species are given. For Chinese herbs, approximately 7000 unique compounds are listed, though some are found in more than one herb, the total number for all herbs being 8264. For bioactive plant compounds, 2597 compounds active against 78 molecular targets are covered. Statistical relationships within and between the two databases are explored.
[1]
David Weininger,et al.
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
,
1988,
J. Chem. Inf. Comput. Sci..
[2]
Doris V. Sweet,et al.
An overview of the Registry of Toxic Effects of Chemical Substances (RTECS): Critical information on chemical hazards
,
1999
.
[3]
Arthur Dalby,et al.
Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited
,
1992,
J. Chem. Inf. Comput. Sci..
[4]
P. M. Giles,et al.
Revised Section F: Natural products and related compounds (IUPAC Recommendations 1999). Corrections and modifications (2004)
,
2004
.