Application of the multiple computer automated structure evaluation methodology to a quantitative structure–activity relationship study of acidity

Abstract

AbstractWe applied the Multiple Computer Automated Structure Evaluation (Multi‐CASE) program to the analysis of the relationship between the structure of 2464 organic acids and their (first) pKa values. By using the self‐created expert dictionary of molecular attributes pertinent to acidity, the program could make successful a priori prediction of the acidity of new organic compounds. © 1994 by John Wiley & Sons, Inc.