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L

Lingle Wang

schrodinger, inc.

37H指数
100论文数
1.2W被引数
收录论文 49
发表时间
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Toward Automated Physics-Based Absolute Drug Residence Time Predictions
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-12-01
err0
PREAI
errSmith, Zachary; Branduardi, Davide; Lupyan, Dmitry; D'arrigo, Giulia; Tiwary, Pratyush; Wang, Lingle; Krilov, Goran
err分享
err收藏
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
err分享
err收藏
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.
err分享
err收藏
Accurate Physics-Based Prediction of Binding Affinities of RNA- and DNA-Targeting Ligands
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-01-30
err0
PREAI
errAbramyan, Ara M.; Bochicchio, Anna; Wu, Chuanjie; Damm, Wolfgang; Langley, David R.; Shivakumar, Devleena; Lupyan, Dmitry; Wang, Lingle; Harder, Edward; Oloo, Eliud O.
err分享
err收藏
Leveraging the Thermodynamics of Protein Conformations in Drug Discovery
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-12-16
err0
PREAI
errZhang, Bin W.; Fajer, Mikolai; Chen, Wei; Moraca, Francesca; Wang, Lingle
err分享
err收藏
A Method for Treating Significant Conformational Changes in Alchemical Free Energy Simulations of Protein-Ligand Binding
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-09-27
err1
PREAI
errLiao, Junzhuo; Sergeeva, Alina P.; Harder, Edward D.; Wang, Lingle; Sampson, Jared M.; Honig, Barry; Friesner, Richard A.
err分享
err收藏
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.
err分享
err收藏
Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-11-09
err11
PREAI
errVogele, Martin; Zhang, Bin W.; Kaindl, Jonas; Wang, Lingle
err分享
err收藏
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
Dynamic extracellular vestibule of human SEPT: Unveiling druggable potential with high- affinity allosteric inhibitors
errPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
IF9.1
err2023-10-04
err3
errOAAI
errSalomon, Kristine; Abramyan, Ara M.; Plenge, Per; Wang, Lingle; Bundgaard, Christoffer; Bang-Andersen, Benny; Loland, Claus J.; Shi, Lei
err分享
err收藏
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
err分享
err收藏
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
err分享
err收藏
Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-11-16
err14
PREAI
errCoskun, Dilek; Chen, Wei; Clark, Anthony J.; Lu, Chao; Harder, Edward D.; Wang, Lingle; Friesner, Richard A.; Miller, Edward B.
err分享
err收藏
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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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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Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2021-03-04
err16
errOAAI
errHong, Richard S.; Mattei, Alessandra; Sheikh, Ahmad Y.; Bhardwaj, Rajni Miglani; Bellucci, Michael A.; McDaniel, Keith F.; Pierce, M. Olivia; Sun, Guangxu; Li, Sizhu; Wang, Lingle; Mondal, Sayan; Ji, Jianguo; Borchardt, Thomas B.
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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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Is Structure-Based Drug Design Ready for Selectivity Optimization?
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2020-10-29
err25
errOAAI
errAlbanese, Steven K.; Chodera, John D.; Volkamer, Andrea; Keng, Simon; Abel, Robert; Wang, Lingle
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Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-09-21
err58
errOAAI
errRoss, Gregory A.; Russell, Ellery; Deng, Yuqing; Lu, Chao; Harder, Edward D.; Abel, Robert; Wang, Lingle
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Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-09-10
err9
PREAI
errDajnowicz, Steven; Ghoreishi, Delaram; Modugula, Kalyan; Damm, Wolfgang; Harder, Edward D.; Abel, Robert; Wang, Lingle; Yu, Haoyu S.
err分享
err收藏

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