Description
The Anti-cancer Agent Mechanism Database is a set of 122 compounds with anti-cancer activity and reasonably well known mechanism of action. The list of compounds was assembled as a training set for neural network analysis of drug mechanism of action (Weinstein, et. al. Science 258:447, 1992; van Osdol, et. al, J Natl Cancer Inst 86:1853, 1994). It was based on the Standard Anti-cancer Agent Database
Preliminary Set Up
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3D Database Build
Building of the 3D database followed generally the procedure already described. The main difference is that this database was small enough to allow each structure to be checked for proper stereochemistry and then each structure was geometry optimized using a molecular mechanics energy calculation. The were no conformational searches performed, so the given conformation is not necessarily a global minimum, nor is it necessarily the conformation responsible for activity. The 3D coordinates are available in the MDL SDfile format.
In Vitro Cancer Screening Results
The NCI has a drug screen that measures ability to inhibit growth of a panel of 60 human tumor lines (Monks, et. al., J. Natl. Cancer Inst. 83:757, 1990). The mean graph display format used here is described in Paull, et. al. J. Natl. Cancer Inst. 81:1088, 1989. A single file with the screening results is available.
Anti-cancer Agents
The compounds grouped by mechanism of action.
- Alkylating Agents
- Topoisomerase I inhibitors
- Topoisomerase II inhibitors
- RNA/DNA antimetabolites
- DNA antimetabolites
- Antimitotic Agents