Robert Abel

18 papers A* 1Journal 17
YearRankTypeTitle / Venue / Authors
2025 J jnl
Predicting Resistance to Small Molecule Kinase Inhibitors.
J. Chem. Inf. Model.
Anu Nagarajan, Katherine Amberg-Johnson, Evan Paull, Kunling Huang, Phani Ghanakota, Asela Chandrasinghe, Jackson Chief Elk, Jared M. Sampson, Lingle Wang, Robert Abel, Steven K. Albanese
2024 J jnl
AutoDesigner - Core Design, a De Novo Design Algorithm for Chemical Scaffolds: Application to the Design and Synthesis of Novel Selective Wee1 Inhibitors.
J. Chem. Inf. Model.
Pieter H. Bos, Fabio Ranalli, Emelie Flood, Shawn Watts, Daigo Inoyama, Jennifer L. Knight, Anthony J. Clark, Andrew Placzeck, Jiashi Wang, Aleksey I. Gerasyuto, Sarah Silvergleid, Wu Yin, Shaoxian Sun, Robert Abel, Sathesh Bhat
2023 J jnl
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations.
J. Chem. Inf. Model.
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
2023 J jnl
FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning.
J. Chem. Inf. Model.
Cesar de Oliveira, Karl Leswing, Shulu Feng, René Kanters, Robert Abel, Sathesh Bhat
2022 J jnl
AutoDesigner, a
J. Chem. Inf. Model.
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
2022 J jnl
The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions.
J. Chem. Inf. Model.
Gary Tresadern, Kanaka Tatikola, Javier Cabrera, Lingle Wang, Robert Abel, Herman van Vlijmen, Helena Geys
2020 J jnl
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.
Phani Ghanakota, Pieter H. Bos, Kyle D. Konze, Joshua Staker, Gabriel Marques, Kyle Marshall, Karl Leswing, Robert Abel, Sathesh Bhat
2020 J jnl
Is Structure-Based Drug Design Ready for Selectivity Optimization?
J. Chem. Inf. Model.
Steven K. Albanese, John D. Chodera, Andrea Volkamer, Simon Keng, Robert Abel, Lingle Wang
2019 J jnl
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.
Francesca Moraca, Ana Negri, Cesar de Oliveira, Robert Abel
2019 J jnl
Molecular Structure Extraction from Documents Using Deep Learning.
J. Chem. Inf. Model.
Joshua Staker, Kyle Marshall, Robert Abel, Carolyn McQuaw
2019 J jnl
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.
Kyle D. Konze, Pieter H. Bos, Markus K. Dahlgren, Karl Leswing, Ivan Tubert-Brohman, Andrea Bortolato, Braxton Robbason, Robert Abel, Sathesh Bhat
2019 J jnl
Schrödinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space.
CoRR
James M. Stevenson, Leif D. Jacobson, Yutong Zhao, Chuanjie Wu, Jon Maple, Karl Leswing, Edward Harder, Robert Abel
2019 J jnl
Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics.
J. Chem. Inf. Model.
Haoyu S. Yu, Cen Gao, Dmitry Lupyan, Yujie Wu, Takayuki Kimura, Chuanjie Wu, Leif D. Jacobson, Edward Harder, Robert Abel, Lingle Wang
2018 J jnl
Molecular Structure Extraction From Documents Using Deep Learning.
CoRR
Joshua Staker, Kyle Marshall, Robert Abel, Carolyn McQuaw
2015 J jnl
Accurate Binding Free Energy Predictions in Fragment Optimization.
J. Chem. Inf. Model.
Thomas B. Steinbrecher, Markus K. Dahlgren, Daniel Cappel, Teng Lin, Lingle Wang, Goran Krilov, Robert Abel, Richard A. Friesner, Woody Sherman
2014 J jnl
Docking Covalent Inhibitors: A Parameter Free Approach To Pose Prediction and Scoring.
J. Chem. Inf. Model.
Kai Zhu, Kenneth W. Borrelli, Jeremy R. Greenwood, Tyler Day, Robert Abel, Ramy Farid, Edward Harder
2013 J jnl
Lead optimization mapper: automating free energy calculations for lead optimization.
J. Comput. Aided Mol. Des.
Shuai Liu, Yujie Wu, Teng Lin, Robert Abel, Jonathan P. Redmann, Christopher M. Summa, Vivian R. Jaber, Nathan M. Lim, David L. Mobley
1988 A* conf
Four paths to computer animation: entertainment, broadcast, education and science - will their future converge? (panel session).
SIGGRAPH
Robert Abel, Jim Blinn, Carl Rosendahl, Craig Upson