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Schrodinger, Inc.

学者数629
论文数287
被引数3
关联论文 (283)
发表时间
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Multiobjective Design of Electrolyte Solvents via Physics-Based Modeling and Reinforcement Learning基于物理建模和强化学习的电解质溶剂多目标设计
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.
err分享
err收藏
Liposomal Formulations in the Management of Newly Diagnosed Transplant-Eligible Multiple Myeloma脂质体制剂在 Newly Diagnosed Transplant-Eligible Multiple Myeloma 管理中的应用
errAmerican Journal of Health-System Pharmacy
IF2.3
err2026-03-06
err0
PREAI
errPham, Kenny D.; Weissenfluh, Reese; Nguyen, Shirley; Campbell, Robert B.
err分享
err收藏
Liposomal Formulations in the Management of Newly Diagnosed Transplant-Eligible Multiple Myeloma脂质体制剂在 Newly Diagnosed Transplant-Eligible Multiple Myeloma 管理中的应用
errAmerican Journal of Health-System Pharmacy
IF2.3
err2026-03-06
err0
PREAI
errPham, Kenny D.; Weissenfluh, Reese; Nguyen, Shirley; Campbell, Robert B.
err分享
err收藏
Accurate Hydration Free Energy Calculations for Diverse Organic Molecules With a Machine Learning Force Field使用机器学习力场对多种有机分子进行精确的溶剂化自由能计算
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 VolunteersI期剂量递增、食物效应和药物相互作用研究，评估MALT1抑制剂SGR-1505在健康志愿者中的安全性、耐受性、药代动力学和药效动力学
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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err收藏
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
err分享
err收藏
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等转化率热分析方法得到的活化能对Turnbull-Fisher动力学缺乏物理意义：以从熔体中结晶的胡椒碱为例
errChemical Thermodynamics and Thermal Analysis
IF0
err2026-01-01
err0
PREAI
errSkrdla, Peter J.; Simon, Peter
err分享
err收藏
Prediction of Atropisomerism for Drug-like Molecules药物样分子的差向异构现象预测
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
err分享
err收藏
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.
err分享
err收藏
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
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.
err分享
err收藏
Accelerated In Silico Discovery of SGR-1505: A Potent MALT1 Allosteric Inhibitor for the Treatment of Mature B-Cell Malignancies加速的体外发现SGR-1505：一种用于治疗成熟B细胞恶性疾病的治疗性MALT1别构抑制剂
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
err分享
err收藏
Towards better structural models from cryo-electron microscopy data with physics-based methods通过基于物理的方法从冷冻电子显微镜数据中获得更好的结构模型
errFEBS LETTERS
IF3
err2025-09-01
err0
PREAI
errBoyaci Selcuk, Hande; Reggiano, Gabriella; Robson-Tull, Jacob; Zhang, Lichirui; Rodrigues, Joao P. G. L. M.
err分享
err收藏
Leveraging high-throughput molecular simulations and machine learning for the design of chemical mixtures利用高通量分子模拟和机器学习进行化学混合物设计
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.
err分享
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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
err分享
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Exploiting Solvent Exposed Salt-Bridge Interactions for the Discovery of Potent Inhibitors of SOS1 Using Free-Energy Perturbation Simulations利用溶剂暴露的盐桥相互作用，使用自由能扰动模拟发现SOS1的有效抑制剂
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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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.
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err收藏
Modulation of iron metabolism by new chemicals interacting with the iron regulatory system新化学物质通过与其铁调节系统相互作用来调控铁代谢
errREDOX BIOLOGY
IF11.9
err2025-02-01
err1
errOAAI
errTsuji, Yoshiaki; Ninomiya-Tsuji, Jun; Shen, Maurice Y. F.; Difrancesco, Benjamin R.
err分享
err收藏
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
err分享
err收藏
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
err分享
err收藏