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(2024, July) Journal of Chemical Information and Modeling Vol. 64 (14) American Chemical Society (ACS)

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Reference TypeJournal (issue)
JournalJournal of Chemical Information and ModelingISSN1549-9596
Year2024 (July)Volume64
Issue<   14   >
PublisherAmerican Chemical Society (ACS)
Mindat Ref. ID17505980Long-form Identifiermindat:1:5:17505980:7
GUID0
Full Reference(2024, July) Journal of Chemical Information and Modeling Vol. 64 (14) American Chemical Society (ACS)
Plain Text(2024, July) Journal of Chemical Information and Modeling Vol. 64 (14) American Chemical Society (ACS)
In(2024) Journal of Chemical Information and Modeling Vol. 64. American Chemical Society (ACS)

Contains

(2024) Issue Publication Information. Journal of Chemical Information and Modeling, 64 (14) doi:10.1021/civ064i014_1824946
(2024) Issue Editorial Masthead. Journal of Chemical Information and Modeling, 64 (14) doi:10.1021/civ064i014_1824947
Ries, Benjamin, Alibay, Irfan, Anand, Nithishwer Mouroug, Biggin, Philip C., Magarkar, Aniket (2024) Automated Absolute Binding Free Energy Calculation Workflow for Drug Discovery. Journal of Chemical Information and Modeling, 64 (14) 5357-5364 doi:10.1021/acs.jcim.4c00343
Mervin, Lewis, Voronov, Alexey, Kabeshov, Mikhail, Engkvist, Ola (2024) QSARtuna: An Automated QSAR Modeling Platform for Molecular Property Prediction in Drug Design. Journal of Chemical Information and Modeling, 64 (14) 5365-5374 doi:10.1021/acs.jcim.4c00457
Tuvi-Arad, Inbal, Shalit, Yaffa, Alon, Gil (2024) CSM Software: Continuous Symmetry and Chirality Measures for Quantitative Structural Analysis. Journal of Chemical Information and Modeling, 64 (14) 5375-5380 doi:10.1021/acs.jcim.4c00609
Shen, Chao, Song, Jianfei, Hsieh, Chang-Yu, Cao, Dongsheng, Kang, Yu, Ye, Wenling, Wu, Zhenxing, Wang, Jike, Zhang, Odin, Zhang, Xujun, Zeng, Hao, Cai, Heng, Chen, Yu, Chen, Linkang, Luo, Hao, Zhao, Xinda, Jian, Tianye, Chen, Tong, Jiang, Dejun, Wang, Mingyang, Ye, Qing, Wu, Jialu, Du, Hongyan, Shi, Hui, Deng, Yafeng, Hou, Tingjun (2024) DrugFlow: An AI-Driven One-Stop Platform for Innovative Drug Discovery. Journal of Chemical Information and Modeling, 64 (14) 5381-5391 doi:10.1021/acs.jcim.4c00621
Fiorucci, Letizia, Schiavina, Marco, Felli, Isabella C., Pierattelli, Roberta, Ravera, Enrico (2024) Are Protein Conformational Ensembles in Agreement with Experimental Data? A Geometrical Interpretation of the Problem. Journal of Chemical Information and Modeling, 64 (14) 5392-5401 doi:10.1021/acs.jcim.4c00582
Semrau, Stefan (2024) Neural Network-Based Filter Design for Compressive Raman Classification of Cells. Journal of Chemical Information and Modeling, 64 (14) 5402-5412 doi:10.1021/acs.jcim.3c01856
Liu, Haihan, Hu, Baichun, Chen, Peiying, Wang, Xiao, Wang, Hanxun, Wang, Shizun, Wang, Jian, Lin, Bin, Cheng, Maosheng (2024) Docking Score ML: Target-Specific Machine Learning Models Improving Docking-Based Virtual Screening in 155 Targets. Journal of Chemical Information and Modeling, 64 (14) 5413-5426 doi:10.1021/acs.jcim.4c00072
Pu, Chengtao, Gu, Lingxi, Hu, Yuxuan, Han, Weijie, Xu, Xiaohe, Liu, Haichun, Chen, Yadong, Zhang, Yanmin (2024) Prediction of Human Liver Microsome Clearance with Chirality-Focused Graph Neural Networks. Journal of Chemical Information and Modeling, 64 (14) 5427-5438 doi:10.1021/acs.jcim.4c00243
Gale-Day, Zachary J., Shub, Laura, Chuang, Kangway V., Keiser, Michael J. (2024) Proximity Graph Networks: Predicting Ligand Affinity with Message Passing Neural Networks. Journal of Chemical Information and Modeling, 64 (14) 5439-5450 doi:10.1021/acs.jcim.4c00311
Tahıl, Gökhan, Delorme, Fabien, Le Berre, Daniel, Monflier, Éric, Sayede, Adlane, Tilloy, Sébastien (2024) Stereoisomers Are Not Machine Learning’s Best Friends. Journal of Chemical Information and Modeling, 64 (14) 5451-5469 doi:10.1021/acs.jcim.4c00318
Li, Junren, Lin, Kangjie, Pei, Jianfeng, Lai, Luhua (2024) Challenging Complexity with Simplicity: Rethinking the Role of Single-Step Models in Computer-Aided Synthesis Planning. Journal of Chemical Information and Modeling, 64 (14) 5470-5479 doi:10.1021/acs.jcim.4c00432
An, Hongle, Liu, Xuyang, Cai, Wensheng, Shao, Xueguang (2024) AttenGpKa: A Universal Predictor of Solvation Acidity Using Graph Neural Network and Molecular Topology. Journal of Chemical Information and Modeling, 64 (14) 5480-5491 doi:10.1021/acs.jcim.4c00449
Eckmann, Peter, Anderson, Jake, Yu, Rose, Gilson, Michael K. (2024) Ligand-Based Compound Activity Prediction via Few-Shot Learning. Journal of Chemical Information and Modeling, 64 (14) 5492-5499 doi:10.1021/acs.jcim.4c00485
Wang, Shuyu, Yue, Hongxing, Yuan, Xiaoming (2024) Accelerating Polymer Discovery with Uncertainty-Guided PGCNN: Explainable AI for Predicting Properties and Mechanistic Insights. Journal of Chemical Information and Modeling, 64 (14) 5500-5509 doi:10.1021/acs.jcim.4c00555
Carrer, Manuel, Cezar, Henrique Musseli, Bore, Sigbjørn Løland, Ledum, Morten, Cascella, Michele (2024) Learning Force Field Parameters from Differentiable Particle-Field Molecular Dynamics. Journal of Chemical Information and Modeling, 64 (14) 5510-5520 doi:10.1021/acs.jcim.4c00564
Fan, Vincent, Qian, Yujie, Wang, Alex, Wang, Amber, Coley, Connor W., Barzilay, Regina (2024) OpenChemIE: An Information Extraction Toolkit for Chemistry Literature. Journal of Chemical Information and Modeling, 64 (14) 5521-5534 doi:10.1021/acs.jcim.4c00572
Li, Fangting, Lv, Kun, Liu, Xiaohua, Zhou, Yuqiao, Liu, Kai (2024) Accurately Computing the Interacted Volume of Molecules over Their 3D Mesh Models. Journal of Chemical Information and Modeling, 64 (14) 5535-5546 doi:10.1021/acs.jcim.4c00641
Ho Manh, Linh, Chen, Victoria C. P., Rosenberger, Jay, Wang, Shouyi, Yang, Yujing, Schug, Kevin A. (2024) Prediction of Vacuum Ultraviolet/Ultraviolet Gas-Phase Absorption Spectra Using Molecular Feature Representations and Machine Learning. Journal of Chemical Information and Modeling, 64 (14) 5547-5556 doi:10.1021/acs.jcim.4c00676
Maeda, Itsuki, Tamura, Shunsuke, Ogura, Yoshihiro, Serizawa, Takayuki, Shimada, Takashi, Kunimoto, Ryo, Miyao, Tomoyuki (2024) Scaffold-Hopped Compound Identification by Ligand-Based Approaches with a Prospective Affinity Test. Journal of Chemical Information and Modeling, 64 (14) 5557-5569 doi:10.1021/acs.jcim.4c00342
Ayala-Orozco, Ciceron, Teimouri, Hamid, Medvedeva, Angela, Li, Bowen, Lathem, Alex, Li, Gang, Kolomeisky, Anatoly B., Tour, James M. (2024) Chemoinformatics Insights on Molecular Jackhammers and Cancer Cells. Journal of Chemical Information and Modeling, 64 (14) 5570-5579 doi:10.1021/acs.jcim.4c00806
Majumder, Ranabir, Banerjee, Shreya, Paul, Sayan, Mondal, Saugat, Mandal, Madhurima, Ghosh, Priya, Maity, Debjit, Anoop, Anakuthil, Singh, N. D. Pradeep, Mandal, Mahitosh (2024) Riboflavin-Induced DNA Damage and Anticancer Activity in Breast Cancer Cells under Visible Light: A TD-DFT and In Vitro Study. Journal of Chemical Information and Modeling, 64 (14) 5580-5589 doi:10.1021/acs.jcim.4c01104
Chakraborty, Debashree, Singh, Omkar, Parameswaran, Divya (2024) Study of Correlated Motions to Detect the Conformational Transitions of the Intrinsically Disordered Sheep Prion Peptide. Journal of Chemical Information and Modeling, 64 (14) 5590-5603 doi:10.1021/acs.jcim.4c00300
MartĂ­-Centelles, Vicente, Piskorz, Tomasz K., Duarte, Fernanda (2024) CageCavityCalc (C3): A Computational Tool for Calculating and Visualizing Cavities in Molecular Cages. Journal of Chemical Information and Modeling, 64 (14) 5604-5616 doi:10.1021/acs.jcim.4c00355
Liu, Tao, Simine, Lena (2024) DeltaGzip: Computing Biopolymer–Ligand Binding Affinity via Kolmogorov Complexity and Lossless Compression. Journal of Chemical Information and Modeling, 64 (14) 5617-5623 doi:10.1021/acs.jcim.4c00461
Tian, ZiJing, Dai, Yan, Hu, Feng, Shen, ZiHao, Xu, HongLing, Zhang, HongWen, Xu, JinHang, Hu, YuTing, Diao, YanYan, Li, HongLin (2024) Enhancing Chemical Reaction Monitoring with a Deep Learning Model for NMR Spectra Image Matching to Target Compounds. Journal of Chemical Information and Modeling, 64 (14) 5624-5633 doi:10.1021/acs.jcim.4c00522
Falbo, Emanuele, Lavecchia, Antonio (2024) HessFit: A Toolkit to Derive Automated Force Fields from Quantum Mechanical Information. Journal of Chemical Information and Modeling, 64 (14) 5634-5645 doi:10.1021/acs.jcim.4c00540
Liu, Shuo, Yu, Jialiang, Ni, Ningxi, Wang, Zidong, Chen, Mengyun, Li, Yuquan, Xu, Chen, Ding, Yahao, Zhang, Jun, Yao, Xiaojun, Liu, Huanxiang (2024) Versatile Framework for Drug–Target Interaction Prediction by Considering Domain-Specific Features. Journal of Chemical Information and Modeling, 64 (14) 5646-5656 doi:10.1021/acs.jcim.4c00403
Barron, Monica P., Vilseck, Jonah Z. (2024) A λ-Dynamics Investigation of Insulin Wakayama and Other A3 Variant Binding Affinities to the Insulin Receptor. Journal of Chemical Information and Modeling, 64 (14) 5657-5670 doi:10.1021/acs.jcim.4c00662
Zhang, Han, Im, Wonpil (2024) Ligand Binding Affinity Prediction for Membrane Proteins with Alchemical Free Energy Calculation Methods. Journal of Chemical Information and Modeling, 64 (14) 5671-5679 doi:10.1021/acs.jcim.4c00764
Zhao, Zhiyu, Tajkhorshid, Emad (2024) GOLEM: Automated and Robust Cryo-EM-Guided Ligand Docking with Explicit Water Molecules. Journal of Chemical Information and Modeling, 64 (14) 5680-5690 doi:10.1021/acs.jcim.4c00917
Liu, Jakob, Fischer, Andreas, Cserjan-Puschmann, Monika, Lingg, Nico, Oostenbrink, Chris (2024) Caspase-Based Fusion Protein Technology: Substrate Cleavability Described by Computational Modeling and Simulation. Journal of Chemical Information and Modeling, 64 (14) 5691-5700 doi:10.1021/acs.jcim.4c00316
Lombardo, Lisa, Mirabile, Salvatore, Gitto, Rosaria, Cosentino, Giuseppe, Alcaro, Stefano, Dichiara, Maria, Marrazzo, Agostino, Amata, Emanuele, Ortuso, Francesco, De Luca, Laura (2024) Exploring Structural Requirements for Sigma-1 Receptor Linear Ligands: Experimental and Computational Approaches. Journal of Chemical Information and Modeling, 64 (14) 5701-5711 doi:10.1021/acs.jcim.4c00500
Inoue, Nanako, Shibata, Tomokazu, Tanaka, Yusuke, Taguchi, Hiromu, Sawada, Ryusuke, Goto, Kenshin, Momokita, Shogo, Aoyagi, Morihiro, Hirao, Takashi, Yamanishi, Yoshihiro (2024) Revealing Comprehensive Food Functionalities and Mechanisms of Action through Machine Learning. Journal of Chemical Information and Modeling, 64 (14) 5712-5724 doi:10.1021/acs.jcim.4c00061
Yao, Lantian, Xie, Peilin, Guan, Jiahui, Chung, Chia-Ru, Huang, Yixian, Pang, Yuxuan, Wu, Huacong, Chiang, Ying-Chih, Lee, Tzong-Yi (2024) CapsEnhancer: An Effective Computational Framework for Identifying Enhancers Based on Chaos Game Representation and Capsule Network. Journal of Chemical Information and Modeling, 64 (14) 5725-5736 doi:10.1021/acs.jcim.4c00546

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