Implementation of artificial intelligence for automatic drug design. I. Stepwise computation of the interactive drug‐design sequence

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. © 1994 by John Wiley & Sons, Inc.