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What Makes a Paper Be Highly Cited? 60 Years of the Journal of Chemical Information and Modeling JOURNAL ARTICLE published 28 December 2020 in Journal of Chemical Information and Modeling |
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Enrichment Analysis for Discovering Biological Associations in Phenotypic Screens JOURNAL ARTICLE published 24 February 2014 in Journal of Chemical Information and Modeling |
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Optimal HTS Fingerprint Definitions by Using a Desirability Function and a Genetic Algorithm JOURNAL ARTICLE published 26 March 2018 in Journal of Chemical Information and Modeling |
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Higher-Affinity Agonists of 5-HT1AR Discovered through Tuning the Binding-Site Flexibility JOURNAL ARTICLE published 24 August 2015 in Journal of Chemical Information and Modeling Research funded by Jiangsu Science and Technology Commission (BM2013003) | National Natural Science Foundation of China (31400624,81130023,81172919,81373382) | Ministry of Science and Technology of the People's Republic of China (2011CB5C4403) |
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Automatic Identification of Lansoprazole Degradants under Stress Conditions by LC-HRMS with MassChemSite and WebChembase JOURNAL ARTICLE published 28 June 2021 in Journal of Chemical Information and Modeling |
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De Novo Protein Design for Novel Folds Using Guided Conditional Wasserstein Generative Adversarial Networks JOURNAL ARTICLE published 28 December 2020 in Journal of Chemical Information and Modeling Research funded by National Institute of General Medical Sciences (R35GM124952) |
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DenseCPD: Improving the Accuracy of Neural-Network-Based Computational Protein Sequence Design with DenseNet JOURNAL ARTICLE published 23 March 2020 in Journal of Chemical Information and Modeling Research funded by Natural Science Foundation of Shanghai (19ZR1473600) | Ministry of Science and Technology of the People's Republic of China (2016YFA0501700) | National Natural Science Foundation of China (21433004,31700646,91753103) |
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To Improve Protein Sequence Profile Prediction through Image Captioning on Pairwise Residue Distance Map JOURNAL ARTICLE published 27 January 2020 in Journal of Chemical Information and Modeling Research funded by Ministry of Science and Technology of the People's Republic of China (2018ZX10301402) | National Natural Science Foundation of China (61772566,81801132,U1611261) | Guangdong Province (2018B010109006,2019B020228001) | Guangdong Introducing Innovative and Entrepreneurial Teams (2016ZT06D211) |
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Ranking Molecules with Vanishing Kernels and a Single Parameter: Active Applicability DomainIncluded JOURNAL ARTICLE published 28 September 2020 in Journal of Chemical Information and Modeling Research funded by Japan Society for the Promotion of Science (18H03334) | Japan Science and Technology Agency (JPMJCR18Y5) |
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Vibrational Properties of Metastable Polymorph Structures by Machine Learning JOURNAL ARTICLE published 24 December 2018 in Journal of Chemical Information and Modeling Research funded by Agence Nationale de la Recherche (ANR-14-MERA-0003-03) | Deutsche Forschungsgemeinschaft (MA 5487/4-1) | Office of Naval Research (N00014-15-1-2863) |
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Predicting the Magnitude of σ-Holes Using VmaxPred, a Fast and Efficient Tool Supporting the Application of Halogen Bonds in Drug Discovery JOURNAL ARTICLE published 25 February 2019 in Journal of Chemical Information and Modeling |
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ATP-Concentration- and Force-Dependent Chemomechanical Coupling of Kinesin Molecular Motors JOURNAL ARTICLE published 28 January 2019 in Journal of Chemical Information and Modeling Research funded by National Natural Science Foundation of China (11775301) |
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Finding the Ion in the RNA-Stack: Can Computational Models Accurately Predict Key Functional Elements in Large Macromolecular Complexes? JOURNAL ARTICLE published 28 June 2021 in Journal of Chemical Information and Modeling Research funded by Associazione Italiana per la Ricerca sul Cancro (23679) | Fondation ARC pour la Recherche sur le Cancer (PJA-20191209284) | Agence Nationale de Recherche sur le Sida et les h??patites virales (ECTZ18552) | FRISBI (ANR-10-INSB-05-02) | Agence Nationale de la Recherche (ANR-15-CE11-0003-01) | GRAL (ANR-10-LABX-49-01) | Grenoble Instruct Center (ISBG: UMS 3518 CNRS-CEA-UJF-EMBL) | ITMO Cancer (18CN047-00) |
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Identification of Novel Serotonin Transporter Compounds by Virtual Screening JOURNAL ARTICLE published 24 March 2014 in Journal of Chemical Information and Modeling |
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The Effect of Surface Composition on the Selective Capture of Atmospheric CO2 by ZIF Nanoparticles: The Case of ZIF-8 JOURNAL ARTICLE published 26 December 2022 in Journal of Chemical Information and Modeling Research funded by Norges Forskningsr??d (262695) | Minist??rio da Ci??ncia, Tecnologia e Inova????o (INCT-Fx 465259/2014-6) | Funda????o de Amparo ?? Pesquisa do Estado de S??o Paulo (2017/11631-2,2019/08465-9,2021/04283-3,2021/09016-3) | Coordena????o de Aperfei??oamento de Pessoal de N??vel Superior (BioComp 23038.004630/2014-35) |
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Inclusion of Solvation and Entropy in the Knowledge-Based Scoring Function for Protein−Ligand Interactions JOURNAL ARTICLE published 22 February 2010 in Journal of Chemical Information and Modeling |
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Resolution of Discordant HIV-1 Protease Resistance Rankings Using Molecular Dynamics Simulations JOURNAL ARTICLE published 24 October 2011 in Journal of Chemical Information and Modeling |
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Drug Analogs from Fragment-Based Long Short-Term Memory Generative Neural Networks JOURNAL ARTICLE published 22 April 2019 in Journal of Chemical Information and Modeling |
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Quantum Mechanical/Molecular Mechanical Study of Catalytic Mechanism and Role of Key Residues in Methylation Reactions Catalyzed by Dimethylxanthine Methyltransferase in Caffeine Biosynthesis JOURNAL ARTICLE published 24 February 2014 in Journal of Chemical Information and Modeling |
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Chemometric Approach in Quantification of Structural Identity/Similarity of Proteins in Biopharmaceuticals JOURNAL ARTICLE published 1 May 2007 in Journal of Chemical Information and Modeling |