Robert Abel

Publication Activity (10 Years)

Years Active: 1988-2023
Publications (10 Years): 13

Top Topics

Top Venues

J. Chem. Inf. Model.

Publications

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) (2023)
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) (2023)
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) (2022)
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
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) (2022)
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) (2020)
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) (2020)
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) (2019)
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) (2019)
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 (2019)
Joshua Staker, Kyle Marshall, Robert Abel, Carolyn McQuaw
Molecular Structure Extraction from Documents Using Deep Learning. J. Chem. Inf. Model. 59 (3) (2019)
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) (2019)
Joshua Staker, Kyle Marshall, Robert Abel, Carolyn McQuaw
Molecular Structure Extraction From Documents Using Deep Learning. CoRR (2018)
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) (2015)
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) (2014)
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) (2013)
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)