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Knowledge Graph-Based Approaches to Drug Repurposing for COVID-19 JOURNAL ARTICLE published 23 August 2021 in Journal of Chemical Information and Modeling |
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Hotspot Identification and Drug Design of Protein–Protein Interaction Modulators Using the Fragment Molecular Orbital Method JOURNAL ARTICLE published 22 August 2022 in Journal of Chemical Information and Modeling Research funded by H2020 Research Infrastructures (823712) |
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Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics JOURNAL ARTICLE published 23 September 2019 in Journal of Chemical Information and Modeling |
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Learning Drug Functions from Chemical Structures with Convolutional Neural Networks and Random Forests JOURNAL ARTICLE published 28 October 2019 in Journal of Chemical Information and Modeling Research funded by U.S. National Library of Medicine (T15 LM007359) | National Institute of General Medical Sciences (P41 GM108538,R35 GM118110) |
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Correlated RNN Framework to Quickly Generate Molecules with Desired Properties for Energetic Materials in the Low Data Regime JOURNAL ARTICLE published 24 October 2022 in Journal of Chemical Information and Modeling Research funded by Sichuan International Science and Technology Innovation Cooperation Project (2021YFH0140) |
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Qualitative Estimation of Protein–Ligand Complex Stability through Thermal Titration Molecular Dynamics Simulations JOURNAL ARTICLE published 28 November 2022 in Journal of Chemical Information and Modeling |
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AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2 JOURNAL ARTICLE published 13 March 2023 in Journal of Chemical Information and Modeling |
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Evaluating Machine Learning Methods of Analyzing Multiclass Metabolomics JOURNAL ARTICLE published 25 December 2023 in Journal of Chemical Information and Modeling Research funded by Natural Science Foundation of Jiangsu Province (BK20210597) | Science and Technology Department of Henan Province (222102310321) | National Natural Science Foundation of China (62201289) |
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Practical Model Selection for Prospective Virtual Screening JOURNAL ARTICLE published 28 January 2019 in Journal of Chemical Information and Modeling Research funded by National Cancer Institute (P30 CA014520) | National Institute of Allergy and Infectious Diseases (U54 AI117924) |
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HiDRA: Hierarchical Network for Drug Response Prediction with Attention JOURNAL ARTICLE published 23 August 2021 in Journal of Chemical Information and Modeling Research funded by Gwangju Institute of Science and Technology (GIST Research Institute ARI 2021) | Ministry of Science, ICT and Future Planning (NRF-2017M3A9C4092978) |
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Impact of DNA Adduct Size, Number, and Relative Position on the Toxicity of Aromatic Amines: A Molecular Dynamics Case Study of ANdG- and APdG-Containing DNA Duplexes JOURNAL ARTICLE published 24 May 2021 in Journal of Chemical Information and Modeling Research funded by Canada Foundation for Innovation (22770) | Natural Sciences and Engineering Research Council of Canada (2016-04568) |
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Understanding the Energy Landscape of Intrinsically Disordered Protein Ensembles JOURNAL ARTICLE published 7 May 2024 in Journal of Chemical Information and Modeling Research funded by Funda????o de Amparo ?? Pesquisa do Estado de S??o Paulo (2022/07231-7,2023/02219-1) | Minist??rio da Ci??ncia, Tecnologia e Inova????o (310017/2020-3,314985/2023-9) |
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Correction to “Exploration of SARS-CoV-2 3CLpro Inhibitors by Virtual Screening Methods, FRET Detection, and CPE Assay” JOURNAL ARTICLE published 7 May 2024 in Journal of Chemical Information and Modeling Research funded by National Natural Science Foundation of China (81673480) | Drug Innovation Major Project (2018ZX09711001-003-002,2018ZX09711001-012) | CAMS Major collaborative innovation fund for major frontier research (2020-I2M-1-003) |
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Development and Testing of Druglike Screening Libraries JOURNAL ARTICLE published 28 January 2019 in Journal of Chemical Information and Modeling Research funded by U.S. Department of Defense (W81XWH-16-1-0490) | National Institute on Drug Abuse (P30 DA035778-01A1) | National Institute of General Medical Sciences (R01GM79383,1R21GM097617-01) |
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Predicting Energetics Materials’ Crystalline Density from Chemical Structure by Machine Learning JOURNAL ARTICLE published 24 May 2021 in Journal of Chemical Information and Modeling Research funded by Lawrence Livermore National Laboratory (DE-AC52-07NA27344,LDRD 19-SI-001,LLNL-JRNL-816318) |
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POLARIS: Path of Least Action Analysis on Energy Landscapes JOURNAL ARTICLE published 26 May 2020 in Journal of Chemical Information and Modeling Research funded by National Institute of General Medical Sciences (GM29169,GM55440) |
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MHCEpitopeEnergy, a Flexible Rosetta-Based Biotherapeutic Deimmunization Platform JOURNAL ARTICLE published 24 May 2021 in Journal of Chemical Information and Modeling Research funded by National Institute of General Medical Sciences (1R01GM132565,2R01GM098977) |
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Predicting GPCR Promiscuity Using Binding Site Features JOURNAL ARTICLE published 27 January 2014 in Journal of Chemical Information and Modeling Research funded by Deutsche Forschungsgemeinschaft (ME 1024/8-1) |
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Editorial: Annual Report for 1979 JOURNAL ARTICLE published 1 February 1980 in Journal of Chemical Information and Modeling |
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Construction of Functional Group Reactivity Database under Various Reaction Conditions Automatically Extracted from Reaction Database in a Synthesis Design System JOURNAL ARTICLE published 22 March 2010 in Journal of Chemical Information and Modeling |