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R

Robert Abel

schrodinger inc.

48H指数
155论文数
2.3W被引数
收录论文 65
发表时间
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Development of a random background to understand ligand optimization开发随机背景以理解配体优化
errNature
IF48.5
err2026-09-16
err0
errOAAI
errXinyu Xu; Olivier Mailhot; Galen J. Correy; Xi-Ping Huang; Joao M. Braz; Da Shi; Karthik Srinivasan; Kara Zielinski; Yuliia Holota; Yuliia Kuziv; Christos Iliopoulos-Tsoutsouvas; Nathan D. Levinzon; Yagmur U. Doruk; Moira M. Rachman; Morgan E. Diolaiti; Maisie G. V. Stevens; Fangyu Liu; Katie L. Holland; Harald Hübner; Jing Wang; Yujin Wu; Alan Ashworth; Alexandros Makriyannis; Yuqi Zhang; Yurii S. Moroz; Peter Gmeiner; Robert Abel; Aashish Manglik; Allan I. Basbaum; Bryan L. Roth; James S. Fraser; Brian K. Shoichet
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A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study一种支持小分子药物开发、具有大规模验证和盲法研究的稳健晶体结构预测方法
errNATURE COMMUNICATIONS
IF15.7
err2025-03-05
err1
errOAAI
errZhou, Dong; Bier, Imanuel; Santra, Biswajit; Jacobson, Leif D.; Wu, Chuanjie; Suarez, Adiran Garaizar; Almaguer, Barbara Ramirez; Yu, Haoyu; Abel, Robert; Friesner, Richard A.; Wang, Lingle
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Predicting Resistance to Small Molecule Kinase Inhibitors
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-02-20
err0
PREAI
errNagarajan, Anu; Amberg-Johnson, Katherine; Paull, Evan; Huang, Kunling; Ghanakota, Phani; Chandrasinghe, Asela; Elk, Jackson Chief; Sampson, Jared M.; Wang, Lingle; Abel, Robert; Albanese, Steven K.
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AutoDesigner - Core Design, a De Novo Design Algorithm for Chemical Scaffolds: Application to the Design and Synthesis of Novel Selective Wee1 Inhibitors
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-10-03
err0
PREAI
errBos, Pieter H.; Ranalli, Fabio; Flood, Emelie; Watts, Shawn; Inoyama, Daigo; Knight, Jennifer L.; Clark, Anthony J.; Placzeck, Andrew; Wang, Jiashi; Gerasyuto, Aleksey I.; Silvergleid, Sarah; Yin, Wu; Sun, Shaoxian; Abel, Robert; Bhat, Sathesh
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Free Energy Perturbation Approach for Accurate Crystalline Aqueous Solubility Predictions
errJOURNAL OF MEDICINAL CHEMISTRY
IF6.8
err2023-11-28
err4
PREAI
errHong, Richard S.; Rojas, Ana V.; Bhardwaj, Rajni Miglani; Wang, Lingle; Mattei, Alessandra; Abraham, Nathan S.; Cusack, Kevin P.; Pierce, M. Olivia; Mondal, Sayan; Mehio, Nada; Bordawekar, Shailendra; Kym, Philip R.; Abel, Robert; Sheikh, Ahmad Y.
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The maximal and current accuracy of rigorous protein-ligand binding free energy calculations严格的蛋白质-配体结合自由能计算的最大和当前准确性
errCOMMUNICATIONS CHEMISTRY
IF6.2
err2023-10-14
err38
errOAAI
errRoss, Gregory A.; Lu, Chao; Scarabelli, Guido; Albanese, Steven K.; Houang, Evelyne; Abel, Robert; Harder, Edward D.; Wang, Lingle
err分享
err收藏
FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-08-18
err7
PREAI
errde Oliveira, Cesar; Leswing, Karl; Feng, Shulu; Kanters, Reneï; Abel, Robert; Bhat, Sathesh
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Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279一种有效的选择性酪氨酸激酶2抑制剂的发现: TAK-279
errJOURNAL OF MEDICINAL CHEMISTRY
IF6.8
err2023-07-10
err25
PREAI
errLeit, Silvana; Greenwood, Jeremy; Carriero, Samantha; Mondal, Sayan; Abel, Robert; Ashwell, Mark; Blanchette, Heather; Boyles, Nicholas A. A.; Cartwright, Mark; Collis, Alan; Feng, Shulu; Ghanakota, Phani; Harriman, Geraldine C. C.; Hosagrahara, Vinayak; Kaila, Neelu; Kapeller, Rosanna; Rafi, Salma B. B.; Romero, Donna L. L.; Tarantino, Paul M. M.; Timaniya, Jignesh; Toms, Angela V. V.; Wester, Ronald T. T.; Westlin, William; Srivastava, Bhaskar; Miao, Wenyan; Tummino, Peter; McElwee, Joshua J. J.; Edmondson, Scott D. D.; Masse, Craig E. E.
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Quantitatively Accounting for Protein Reorganization in Computer-Aided Drug Design
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-05-23
err9
PREAI
errFajer, Mikolai; Borrelli, Ken; Abel, Robert; Wang, Lingle
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Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-05-11
err50
PREAI
errChen, Wei; Cui, Di; Jerome, Steven V.; Michino, Mayako; Lenselink, Eelke B.; Huggins, David J.; Beautrait, Alexandre; Vendome, Jeremie; Abel, Robert; Friesner, Richard A.; Wang, Lingle
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Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-08-16
err11
PREAI
errXu, Tianchuan; Zhu, Kai; Beautrait, Alexandre; Vendome, Jeremie; Borrelli, Kenneth W.; Abel, Robert; Friesner, Richard A.; Miller, Edward B.
err分享
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High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations用于液体电解质模拟的高维神经网络潜力
errJOURNAL OF PHYSICAL CHEMISTRY B
IF2.9
err2022-08-16
err26
PREAI
errDajnowicz, Steven; Agarwal, Garvit; Stevenson, James M.; Jacobson, Leif D.; Ramezanghorbani, Farhad; Leswing, Karl; Friesner, Richard A.; Halls, Mathew D.; Abel, Robert
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Exploring the Activity Profile of TbrPDEB1 and hPDE4 Inhibitors Using Free Energy Perturbation
errACS MEDICINAL CHEMISTRY LETTERS
IF4
err2022-05-23
err1
errOAAI
errZara, Lorena; Moraca, Francesca; Van Muijlwijk-Koezen, Jacqueline E.; Zarzycka, Barbara; Abel, Robert; de Esch, Iwan J. P.
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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
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-04-13
err22
PREAI
errBos, Pieter H.; Houang, Evelyne M.; Ranalli, Fabio; Leffler, Abba E.; Boyles, Nicholas A.; Eyrich, Volker A.; Luria, Yuval; Katz, Dana; Tang, Haifeng; Abel, Robert; Bhat, Sathesh
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Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions闭壳有机分子的可转移神经网络势能表面: 扩展到离子
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-03-15
err34
PREAI
errJacobson, Leif D.; Stevenson, James M.; Ramezanghorbani, Farhad; Ghoreishi, Delaram; Leswing, Karl; Harder, Edward D.; Abel, Robert
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The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-01-21
err9
PREAI
errTresadern, Gary; Tatikola, Kanaka; Cabrera, Javier; Wang, Lingle; Abel, Robert; van Vlijmen, Herman; Geys, Helena
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Efficient Exploration of Chemical Space with Docking and Deep Learning
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-09-30
err158
PREAI
errYang, Ying; Yao, Kun; Repasky, Matthew P.; Leswing, Karl; Abel, Robert; Shoichet, Brian K.; Jerome, Steven, V
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OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical SpaceOPLS4: 在具有挑战性的化学空间体制上提高力场精度
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-06-07
err918
PREAI
errLu, Chao; Wu, Chuanjie; Ghoreishi, Delaram; Chen, Wei; Wang, Lingle; Damm, Wolfgang; Ross, Gregory A.; Dahlgren, Markus K.; Russell, Ellery; Von Bargen, Christopher D.; Abel, Robert; Friesner, Richard A.; Harder, Edward D.
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Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-03-29
err73
errOAAI
errMiller, Edward B.; Murphy, Robert B.; Sindhikara, Daniel; Borrelli, Kenneth W.; Grisewood, Matthew J.; Ranalli, Fabio; Dixon, Steven L.; Jerome, Steven; Boyles, Nicholas A.; Day, Tyler; Ghanakota, Phani; Mondal, Sayan; Rafi, Salma B.; Troast, Dawn M.; Abel, Robert; Friesner, Richard A.
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General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve Outcomes
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-12-29
err18
PREAI
errYu, Haoyu S.; Modugula, Kalyan; Ichihara, Osamu; Kramschuster, Kimberly; Keng, Simon; Abel, Robert; Wang, Lingle
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研究方向

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