Cybernetic methods of drug design. I. Statement of the problem--the perceptron approach.

Abstract It is revealed that the problem of drug design which is at present coped with on a semi-intuitive basis may be interpreted in terms of modern pattern recognition theory as a problem of discriminating two classes of objects: the active and the inactive chemical compounds. In the meantime two questions are essentially important: (1) the presentation of information on the structure of a chemical compound, i.e., the elaboration of terms for adequately describing the structure and (2) the selection of a recognition algorithm. This paper deals with the perceptron approach to the resolution of the problem. The structure is, therefore, presented as a sequence of certain coded functional groups and its projected onto the perceptron retina. The error correction procedure with adaptation of S-A connections is employed for classification. The perceptron approach limitations are examined.