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SAMPL6 logP challenge: machine learning and quantum mechanical approaches |
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| Authors: | Patel Prajay Kuntz David M. Jones Michael R. Brooks Bernard R. Wilson Angela K. |
| Affiliation: | 1.Department of Chemistry, Michigan State University, East Lansing, MI, 48824-1322, USA ;2.Department of Chemistry and Center for Advanced Scientific Computing and Modeling (CASCaM), University of North Texas, Denton, TX, 76203-5070, USA ;3.Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, MD, 20852-5690, USA ; |
| Abstract: | Journal of Computer-Aided Molecular Design - Two different types of approaches: (a) approaches that combine quantitative structure activity relationships, quantum mechanical electronic structure... |
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