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Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs

✍ Scribed by Guha, Rajarshi; Van Drie, John H.

Book ID
115451885
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
517 KB
Volume
48
Category
Article
ISSN
0095-2338

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Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs
✍ Guha, Rajarshi; Van Drie, John H. 📂 Article 📅 2008 🏛 American Chemical Society 🌐 English ⚖ 517 KB

A new method for analyzing a structure-activity relationship is proposed. By use of a simple quantitative index, one can readily identify "structure-activity cliffs": pairs of molecules which are most similar but have the largest change in activity. We show how this provides a graphical representati