Extending the Activity Cliff Concept: Structural Categorization of Activity Cliffs and Systematic Identification of Different Types of Cliffs in the ChEMBL Database-Reference-Cited by-同舟云学术

Extending the Activity Cliff Concept: Structural Categorization of Activity Cliffs and Systematic Identification of Different Types of Cliffs in the ChEMBL Database

Published:2012-07-12 Issue:7 Volume:52 Page:1806-1811
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Hu Ye¹,Bajorath Jürgen¹

Affiliation:

1. Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ci300274c

Reference21 articles.

1. On Outliers and Activity CliffsWhy QSAR Often Disappoints

2. Navigating structure–activity landscapes

3. Activity Landscape Representations for Structure−Activity Relationship Analysis

4. Exploring Activity Cliffs in Medicinal Chemistry

5. Comprehensive Analysis of Single- and Multi-Target Activity Cliffs Formed by Currently Available Bioactive Compounds

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