Design of a system for storing and predicting physico-chemical properties for compounds and mixtures dealing with pharmaceutical chemistry

Abstract In-house Data Bank for storing a large variety of physico-chemical properties, names, formulae and other characteristics of compounds and mixtures dealing with fine and pharmaceutical chemistry was developed for personnel computers (PCs). Among the large quantity and variety of existing estimation methods the more appropriate ones were selected for each property. These selected methods offered the best results for pure compounds and mixtures related to this branch of chemistry. Estimation 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 method for each property according to the availability of information and the character of the compound under study.