Activity cliffs in PubChem confirmatory bioassays taking inactive compounds into account

Journal of Computer-Aided Molecular Design - Tập 27 Số 2 - Trang 115-124 - 2013
Ye Hu1, Gerald M. Maggiora2,3, Jürgen Bajorath1
1Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Bonn, Germany
2College of Pharmacy and BIO5 Institute, University of Arizona, Tucson, USA
3Translational Genomics Research Institute, Phoenix, USA

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