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ChemInform Abstract: Structure—Activity Landscape Index: Identifying and Quantifying Activity Cliffs.

✍ Scribed by Rajarshi Guha; John H. Van Drie

Book ID
102015230
Publisher
John Wiley and Sons
Year
2008
Weight
15 KB
Volume
39
Category
Article
ISSN
0931-7597

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✍ 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