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

✍ Scribed by Gilles Klopman; Dan Fercu

Publisher
John Wiley and Sons
Year
1994
Tongue
English
Weight
782 KB
Volume
15
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

We 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) p__K__~a~ 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.

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