Implementation of artificial intelligence for automatic drug design. I. Stepwise computation of the interactive drug-design sequence
✍ Scribed by Alexander A. Cohen; Shimon E. Shatzmiller
- Publisher
- John Wiley and Sons
- Year
- 1994
- Tongue
- English
- Weight
- 742 KB
- Volume
- 15
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
In this article we represent the development of an artificial-intelligence-based method for the automatic design of valid chemical structures (AISD). The key feature of the proposed algorithm is its ability to mimic many decision-making processes carried by the human drug designer during a design session. The manual drug-design process is analyzed and transformed into a computerized form by associating a weight factor with each term. These weights enable the translation of the drug designer's intution into probabilities that control the flow of the design process. The input required to initiate a design session might be as minimal as the geometry of a previously existed pharmacophoric model, up to the three-dimensional geometry of the host receptor. A design application is demonstrated by the implementation of the proposed algorithm for the design of new potent sweeteners.