Drug Design

The drug design software suite contains tools for building block generation and design of new biologically active compounds. (Please see the notes for the availability of the components.)

The Fragmenter utility can be used for creating building blocks by the fragmentation of molecules according to the RECAP method¹. RECAP fragmentation is usually applied to databases of active compounds.

If molecules having activity on a certain receptor are already known, the AnalogMaker software tool (to be released later this year) helps to design new structures having biological activity similar to them. AnalogMaker supports various design methods (such as TOPAS²) by integrating key components of ChemAxon's chemistry technology platform for the discovery of new potential drugs.

Notes

1. The drug design software suite is under development. Although the RECAP fragmenting tool is available in the current JChem release, AnalogMaker will be released later.

References

1. Lewell, X.Q. et al.; RECAP � retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry. J. Chem. Inf. Comput. Sci. 1998, 38, 511-522
2. Schneider, G. et al.; De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks. J. Comput.-Aided Mol. Des. 2000, 14, 487-494
    
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