DESIGN OF A SYSTEM FOR STORING AND PREDICTING PHYSICOCHEMICAL PROPERTIES FOR COMPOUNDS AND MIXTURES DEALING WITH PHARMACEUTICAL CHEMISTRY

In-house Data Bank for storing a large variety of physico-chemical pro perties, names, formulae and other characteristics of compounds and mi xtures dealing with fine and pharmaceutical chemistry was developed fo r personnel computers (PCs). Among the large quantity and variety of e xisting estimation methods the more appropriate ones were selected for each property. These selected methods offered the best results for pu re compounds and mixtures related to this branch of chemistry. Estimat ion methods were then integrated in a unique system with the Data Bank . The system includes options for the automatic selection of the best method and to guide users in selecting the most suitable estimation me thod for each property according to the availability of information an d the character of the compound under study. Copyright (C) 1996 Elsevi er Science Ltd