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Schrodinger, Inc.

Scholars629
Papers287
Citations3
Related Papers (283)
Publication Date
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Multiobjective Design of Electrolyte Solvents via Physics-Based Modeling and Reinforcement Learning
errACS Applied Engineering Materials
IF3.5
err2026-05-22
err0
PREAI
errAfzal, Mohammad Atif Faiz; Coscia, Benjamin J.; Browning, Andrea R.; Goldberg, Alexander; Halls, Mathew D.; Leswing, Karl; Morisato, Tsuguo; Maeshima, Hiroyuki; Hayashi, Keisuke; Ando, Tatsuhito; Matsuzawa, Nobuyuki N.
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Liposomal Formulations in the Management of Newly Diagnosed Transplant-Eligible Multiple Myeloma
errAmerican Journal of Health-System Pharmacy
IF2.3
err2026-03-06
err0
PREAI
errPham, Kenny D.; Weissenfluh, Reese; Nguyen, Shirley; Campbell, Robert B.
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Liposomal Formulations in the Management of Newly Diagnosed Transplant-Eligible Multiple Myeloma
errAmerican Journal of Health-System Pharmacy
IF2.3
err2026-03-06
err0
PREAI
errPham, Kenny D.; Weissenfluh, Reese; Nguyen, Shirley; Campbell, Robert B.
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errSave
Accurate Hydration Free Energy Calculations for Diverse Organic Molecules With a Machine Learning Force Field
errJournal of Chemical Theory and Computation
IF5.5
err2026-03-01
err0
PREAI
errXie, Xiaowei; Weber, John L.; Svensson, Mats; Johnston, Ryne C.; Harder, Edward D.; Jacobson, Leif D.
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A Phase 1 Dose-Escalation, Food Effect, and Drug-Drug Interaction Study Evaluating the Safety, Tolerability, Pharmacokinetics, and Pharmacodynamics of the MALT1 Inhibitor, SGR-1505, in Healthy Volunteers
errClinical Pharmacology in Drug Development
IF1.8
err2026-01-19
err0
errOAAI
errGupta, Vipul K.; Yoo, Brian; Weiss, Daniel; Basile, Frank G.; Schuck, Edgar; Rubino, Christopher M.; Zhang, Sen; Maxwell, Stephen E.; Zheng, Wenxin; Tan, Joanne B. L.; Stenehjem, David; Watkins, Paul B.; Dugan, Margaret; Yin, Wu; Wright, D. Hamish; Akinsanya, Karen; Lickliter, Jason
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Molecular Dynamics Insights into Ibuprofen Nanocrystal Dissolution Put in the Context of Classical Nucleation Theory
errMOLECULAR PHARMACEUTICS
IF4.5
err2026-01-01
err0
PREAI
errSkrdla, Peter J.; Coscia, Benjamin J.; Brock, Casey; Hughes, Thomas; Giesen, Dave; Winget, Paul
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Isoconversional methods of thermal analysis yield activation energies that lack physical meaning for Turnbull-Fisher kinetics: Case study of crystallization of piperine from the melt
errChemical Thermodynamics and Thermal Analysis
IF0
err2026-01-01
err0
PREAI
errSkrdla, Peter J.; Simon, Peter
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Prediction of Atropisomerism for Drug-like Molecules
errJournal of Chemical Information and Modeling
IF5.3
err2026-01-01
err0
PREAI
errBalduf, Ty; Gerken, Philip A.; Shelley, Mee Y.; Watson, Mark A.; Bennett, M. Chandler; Svensson, Mats; Leffler, Abba E.; Bochevarov, Art
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Glide WS: Methodology and Initial Assessment of Performance for Docking Accuracy and Virtual Screening
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-12-01
err0
PREAI
errFriesner, Richard A.; Murphy, Robert B.; Zhang, Yuqi; Xiong, Yeyue; Devlaminck, Pierre A.; Tubert-Brohman, Ivan; Jerome, Steven V.
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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
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Isothermal and non-isothermal measurements can yield different activation energies from thermoanalytical data
errChemical Thermodynamics and Thermal Analysis
IF0
err2025-11-01
err0
errOAAI
errSkrdla, Peter J.
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Accelerated In Silico Discovery of SGR-1505: A Potent MALT1 Allosteric Inhibitor for the Treatment of Mature B-Cell Malignancies
errJOURNAL OF MEDICINAL CHEMISTRY
IF6.8
err2025-10-01
err1
PREAI
errNie, Zhe; Trzoss, Michael; Placzek, Andrew T.; Trzoss, Lynnie; Krilov, Goran; Feng, Shulu; Lawrenz, Morgan; Ye, Min; Marshall, Netonia; Dingley, Karen H.; Pelletier, Robert D.; Lai, W. George; Bell, Jeffrey A.; Tang, Haifeng; Devine, Paul; Liu, Zhijian; Skrdla, Peter; Shimanovich, Roman; Liu, Matt; Wang, Renchao; Xu, Xiaoming; Abel, Robert; Akinsanya, Karen; Yin, Wu
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Towards better structural models from cryo-electron microscopy data with physics-based methods
errFEBS LETTERS
IF3
err2025-09-01
err0
PREAI
errBoyaci Selcuk, Hande; Reggiano, Gabriella; Robson-Tull, Jacob; Zhang, Lichirui; Rodrigues, Joao P. G. L. M.
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Leveraging high-throughput molecular simulations and machine learning for the design of chemical mixtures
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2025-03-17
err0
errOAAI
errChew, Alex K.; Afzal, Mohammad Atif Faiz; Kaplan, Zachary; Collins, Eric M.; Gattani, Suraj; Misra, Mayank; Chandrasekaran, Anand; Leswing, Karl; Halls, Mathew D.
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A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study
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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Exploiting Solvent Exposed Salt-Bridge Interactions for the Discovery of Potent Inhibitors of SOS1 Using Free-Energy Perturbation Simulations
errACS MEDICINAL CHEMISTRY LETTERS
IF4
err2025-02-28
err0
PREAI
errLeffler, Abba E.; Houang, Evelyne M.; Gray, Felicia; Placzek, Andrew T.; Ruvinsky, Anatoly M.; Bell, Jeffrey A.; Wang, Hui; Sun, Shaoxian; Svensson, Mats; Greenwood, Jeremy R.; Frye, Leah L.; Igawa, Hideyuki; Atsriku, Christian; Levinson, Adam M.
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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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Modulation of iron metabolism by new chemicals interacting with the iron regulatory system
errREDOX BIOLOGY
IF11.9
err2025-02-01
err1
errOAAI
errTsuji, Yoshiaki; Ninomiya-Tsuji, Jun; Shen, Maurice Y. F.; Difrancesco, Benjamin R.
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Possible applications of the Polli dissolution mechanism: A case study using molecular dynamics simulation of Bupivacaine
errJOURNAL OF PHARMACEUTICAL SCIENCES
IF3.8
err2025-02-01
err0
PREAI
errSkrdla, Peter J.; Browning, Andrea; Sekharan, Shiva; Gavartin, Jacob
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Uncovering the light absorption mechanism of the blue natural colorant allophycocyanin from Arthrospira platensis using molecular dynamics
errFOOD CHEMISTRY
IF9.8
err2025-02-01
err0
errOAAI
errBuecker, Stephan; Sanders, Jeffrey M.; Winget, Paul; Leeb, Elena; Grossmann, Lutz; Gibis, Monika; Weiss, Jochen
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