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Advanced Modeling Reconciles Counterintuitive Decisions in Lead Optimization |
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| Authors: | Ariel Fernández L Ridgway Scott |
| Institution: | 1. Argentine Institute of Mathematics, National Research Council, CONICET, Buenos Aires 1083, Argentina;2. AF Innovation, GmbH, a pharmaceutical consultancy, Avenida del Libertador 1092, Buenos Aires 1112, Argentina;3. Institute for Biophysical Dynamics, The Computation Institute and Departments of Computer Science and Mathematics, University of Chicago, Chicago, IL 60637, USA |
| Abstract: | |
| Keywords: | drug design lead optimization protein–water interface three-body effects drug–target mismatches |
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