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Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors.

K. Konze, P. Bos, M. Dahlgren, K. Leswing, I. Tubert-Brohman, A. Bortolato, B. Robbason, R. Abel, and S. Bhat. J. Chem. Inf. Model., 59 (9): 3782-3793 (2019)

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Reinhard Abel

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Bernd Abel

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Other publications of authors with the same name

Four paths to computer animation: entertainment, broadcast, education and science - will their future converge? (panel session).R. Abel, J. Blinn, C. Rosendahl, and C. Upson. SIGGRAPH, page 347. ACM, (1988)Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force FieldL. Wang, Y. Wu, Y. Deng, B. Kim, L. Pierce, G. Krilov, D. Lupyan, S. Robinson, M. Dahlgren, J. Greenwood and 19 other author(s). Journal of the American Chemical Society, (2015)OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and ProteinsE. Harder, W. Damm, J. Maple, C. Wu, M. Reboul, J. Xiang, L. Wang, D. Lupyan, M. Dahlgren, J. Knight and 6 other author(s). Journal of Chemical Theory and Computation, 12 (1): 281-296 (2016)PMID: 26584231.Schrödinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space.J. Stevenson, L. Jacobson, Y. Zhao, C. Wu, J. Maple, K. Leswing, E. Harder, and R. Abel. CoRR, (2019)How To Deal with Multiple Binding Poses in Alchemical Relative Protein -- Ligand Binding Free Energy CalculationsJ. Kaus, E. Harder, T. Lin, R. Abel, J. Mccammon, and L. Wang. Journal of Chemical Theory and Computation, (2015)Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations.W. Chen, D. Cui, S. Jerome, M. Michino, E. Lenselink, D. Huggins, A. Beautrait, J. Vendome, R. Abel, R. Friesner and 1 other author(s). J. Chem. Inf. Model., 63 (10): 3171-3185 (May 2023)Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors.K. Konze, P. Bos, M. Dahlgren, K. Leswing, I. Tubert-Brohman, A. Bortolato, B. Robbason, R. Abel, and S. Bhat. J. Chem. Inf. Model., 59 (9): 3782-3793 (2019)FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning.C. de Oliveira, K. Leswing, S. Feng, R. Kanters, R. Abel, and S. Bhat. J. Chem. Inf. Model., 63 (17): 5592-5603 (September 2023)Molecular Structure Extraction From Documents Using Deep Learning.J. Staker, K. Marshall, R. Abel, and C. McQuaw. CoRR, (2018)Motifs for molecular recognition exploiting hydrophobic enclosure in protein–ligand bindingT. Young, R. Abel, B. Kim, B. Berne, and R. Friesner. Proceedings of the National Academy of Sciences, 104 (3): 808-813 (2007)

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Disambiguation of "Abel, Robert"