Computer-assisted

Computer-assisted drug design uses computational chemistry to discover, enhance, or study drugs and related biologically active molecules. Methods used can include simple molecular modeling, using molecular mechanics, molecular dynamics, semi-empirical quantum chemistry methods, ab initio quantum chemistry methods and density functional theory. The purpose is to reduce the number of targets for a good drug that have to be subjected to expensive and time-consuming synthesis and trialling.

## External links[edit | edit source]

* Computer-assisted drug design software free demos
* Ascalaph software

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