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Expert Opinion on Drug Discovery Volume 10, 2015 - Issue 5
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Editorial

Activity cliff clusters as a source of structure–activity relationship information

Dilyana DimovaRheinische Friedrich-Wilhelms-Universität, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Department of Life Science Informatics, Dahlmannstr 2, D-53113 Bonn, Germany+49 228 2699 306; +49 228 2699 341; [email protected]
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Dagmar StumpfeRheinische Friedrich-Wilhelms-Universität, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Department of Life Science Informatics, Dahlmannstr 2, D-53113 Bonn, Germany+49 228 2699 306; +49 228 2699 341; [email protected]
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Ye HuRheinische Friedrich-Wilhelms-Universität, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Department of Life Science Informatics, Dahlmannstr 2, D-53113 Bonn, Germany+49 228 2699 306; +49 228 2699 341; [email protected]
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Jürgen BajorathRheinische Friedrich-Wilhelms-Universität, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Department of Life Science Informatics, Dahlmannstr 2, D-53113 Bonn, Germany+49 228 2699 306; +49 228 2699 341; [email protected]
Pages 441-447 | Published online: 25 Feb 2015

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Jürgen Bajorath. (2017) Representation and identification of activity cliffs. Expert Opinion on Drug Discovery 12:9, pages 879-883.
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Articles from other publishers (10)

Krishnendu Sinha, Nabanita Ghosh & Parames C. Sil. (2023) A Review on the Recent Applications of Deep Learning in Predictive Drug Toxicological Studies. Chemical Research in Toxicology.
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Markus Dablander, Thierry Hanser, Renaud Lambiotte & Garrett M. Morris. (2023) Exploring QSAR models for activity-cliff prediction. Journal of Cheminformatics 15:1.
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Qingsong Zhu, Fuyan Lin, Hongzhao Li & Ruican Hao. (2020) Human-autonomous devices for weak signal detection method based on multimedia chaos theory. Journal of Ambient Intelligence and Humanized Computing.
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Elham Y. Al-Barghouthy, Areej Abuhammad & Mutasem O. Taha. (2019) QSAR-guided pharmacophore modeling and subsequent virtual screening identify novel TYK2 inhibitor. Medicinal Chemistry Research 28:9, pages 1368-1387.
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Huabin Hu, Dagmar Stumpfe & Jürgen Bajorath. (2018) Rationalizing the Formation of Activity Cliffs in Different Compound Data Sets. ACS Omega 3:7, pages 7736-7744.
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E. V. Radchenko, G. F. Makhaeva, V. A. Palyulin & N. S. Zefirov. 2017. Computational Systems Pharmacology and Toxicology. Computational Systems Pharmacology and Toxicology 120 173 .
Ming Hao, Stephen H. Bryant & Yanli Wang. (2016) Cheminformatics analysis of the AR agonist and antagonist datasets in PubChem. Journal of Cheminformatics 8:1.
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Petra Schneider & Gisbert Schneider. (2016) De Novo Design at the Edge of Chaos. Journal of Medicinal Chemistry 59:9, pages 4077-4086.
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Peng Zhan, Christophe Pannecouque, Erik De Clercq & Xinyong Liu. (2015) Anti-HIV Drug Discovery and Development: Current Innovations and Future Trends. Journal of Medicinal Chemistry 59:7, pages 2849-2878.
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Gisbert Schneider & Petra Schneider. 2016. Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath. Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath 143 158 .

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