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Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules

✍ Scribed by Klopman, Gilles


Book ID
111875376
Publisher
American Chemical Society
Year
1984
Tongue
English
Weight
879 KB
Volume
106
Category
Article
ISSN
0002-7863

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📜 SIMILAR VOLUMES


Application of the multiple computer aut
✍ Gilles Klopman; Dan Fercu 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 782 KB

## 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 a

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✍ Gilles Klopman; Chandan Raychaudhury 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 966 KB

In this article we describe a novel approach to the application of graph theory in structure-activity relationship studies. An information-theoretical topological index for the vertices of a molecular graph has been used for the qualitative evaluation of the mutagenic activity of a series of nonfuse