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2020 – today
- 2023
[j13]Wei Chen, Di Cui, Steven V. Jerome
, Mayako Michino, Eelke B. Lenselink, David J. Huggins, Alexandre Beautrait, Jeremie Vendome, Robert Abel, Richard A. Friesner, Lingle Wang:
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations. J. Chem. Inf. Model. 63(10): 3171-3185 (2023)- [j12]Cesar de Oliveira, Karl Leswing, Shulu Feng, René Kanters, Robert Abel, Sathesh Bhat:
FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning. J. Chem. Inf. Model. 63(17): 5592-5603 (2023) - 2022
- [j11]Gary Tresadern, Kanaka Tatikola, Javier Cabrera, Lingle Wang, Robert Abel, Herman van Vlijmen, Helena Geys:
The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions. J. Chem. Inf. Model. 62(3): 703-717 (2022) - [j10]Pieter H. Bos, Evelyne M. Houang, Fabio Ranalli, Abba E. Leffler, Nicholas A. Boyles, Volker A. Eyrich, Yuval Luria, Dana Katz, Haifeng Tang, Robert Abel, Sathesh Bhat:
AutoDesigner, a De Novo Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of d-Amino Acid Oxidase Inhibitors. J. Chem. Inf. Model. 62(8): 1905-1915 (2022) - 2020
- [j9]Phani Ghanakota, Pieter H. Bos, Kyle D. Konze, Joshua Staker, Gabriel Marques, Kyle Marshall, Karl Leswing, Robert Abel, Sathesh Bhat:
Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization. J. Chem. Inf. Model. 60(9): 4311-4325 (2020) - [j8]Steven K. Albanese, John D. Chodera, Andrea Volkamer, Simon Keng, Robert Abel, Lingle Wang:
Is Structure-Based Drug Design Ready for Selectivity Optimization? J. Chem. Inf. Model. 60(12): 6211-6227 (2020)
2010 – 2019
- 2019
- [j7]Joshua Staker, Kyle Marshall, Robert Abel, Carolyn McQuaw:
Molecular Structure Extraction from Documents Using Deep Learning. J. Chem. Inf. Model. 59(3): 1017-1029 (2019) - [j6]Francesca Moraca, Ana Negri, Cesar de Oliveira, Robert Abel:
Application of Free Energy Perturbation (FEP+) to Understanding Ligand Selectivity: A Case Study to Assess Selectivity Between Pairs of Phosphodiesterases (PDE's). J. Chem. Inf. Model. 59(6): 2729-2740 (2019) - [j5]Kyle D. Konze, Pieter H. Bos, Markus K. Dahlgren, Karl Leswing, Ivan Tubert-Brohman, Andrea Bortolato, Braxton Robbason, Robert Abel, Sathesh Bhat:
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. J. Chem. Inf. Model. 59(9): 3782-3793 (2019) - [j4]Haoyu S. Yu, Cen Gao, Dmitry Lupyan, Yujie Wu, Takayuki Kimura, Chuanjie Wu, Leif D. Jacobson, Edward Harder, Robert Abel, Lingle Wang:
Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics. J. Chem. Inf. Model. 59(9): 3955-3967 (2019) - [i2]James M. Stevenson, Leif D. Jacobson, Yutong Zhao, Chuanjie Wu, Jon Maple, Karl Leswing, Edward Harder, Robert Abel:
Schrödinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space. CoRR abs/1912.05079 (2019) - 2018
- [i1]Joshua Staker, Kyle Marshall, Robert Abel, Carolyn McQuaw:
Molecular Structure Extraction From Documents Using Deep Learning. CoRR abs/1802.04903 (2018) - 2015
- [j3]Thomas B. Steinbrecher, Markus K. Dahlgren, Daniel Cappel, Teng Lin, Lingle Wang, Goran Krilov, Robert Abel, Richard A. Friesner, Woody Sherman:
Accurate Binding Free Energy Predictions in Fragment Optimization. J. Chem. Inf. Model. 55(11): 2411-2420 (2015) - 2014
- [j2]Kai Zhu, Kenneth W. Borrelli, Jeremy R. Greenwood, Tyler Day, Robert Abel, Ramy Farid, Edward Harder:
Docking Covalent Inhibitors: A Parameter Free Approach To Pose Prediction and Scoring. J. Chem. Inf. Model. 54(7): 1932-1940 (2014) - 2013
- [j1]Shuai Liu, Yujie Wu, Teng Lin, Robert Abel, Jonathan P. Redmann, Christopher M. Summa, Vivian R. Jaber, Nathan M. Lim, David L. Mobley:
Lead optimization mapper: automating free energy calculations for lead optimization. J. Comput. Aided Mol. Des. 27(9): 755-770 (2013)
1980 – 1989
- 1988
- [c1]Robert Abel, Jim Blinn, Carl Rosendahl, Craig Upson:
Four paths to computer animation: entertainment, broadcast, education and science - will their future converge? (panel session). SIGGRAPH 1988: 347
Coauthor Index
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