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Journal of Chemical Information and Modeling cover

Journal of Chemical Information and Modeling

IF5.3
Papers9051
Citations39664
Journal Papers 8925
Publication Date
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Deciphering the Molecular Mechanisms of Tau K18 Liquid–Liquid Phase Separation and Its Phosphorylation/RNA-Mediated Modulation via Coarse-Grained Simulations
deleteJournal of Chemical Information and Modeling
IF5.3
delete2026-06-12
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PREAI
deleteQinglin Yan; Yangchen Liu; Tinglan Wang; Zhirong Liu; Zhuqing Zhang
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Unified Topological Framework for Representation and Construction of Generalized Carbon Nanobelts
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IF5.3
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deleteYang Wang
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Mentorship Strategies for New Principal Investigators in Computational Chemistry
deleteJournal of Chemical Information and Modeling
IF5.3
delete2026-06-12
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deleteMatheus Ferraz; Tarak Karmakar; Abdurrahman Olğaç
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CoRE 2D-HOIP DB: Computation-Ready; Experimental Database of Two-Dimensional Hybrid Organic–Inorganic Perovskites
deleteJournal of Chemical Information and Modeling
IF5.3
delete2026-06-12
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PREAI
deleteIvan V. Dudakov; Ivan Rubtsov; Ekaterina I. Marchenko; Artem A. Eliseev; Dmitry G. Kvashnin; Alexey B. Tarasov; Artem A. Mitrofanov; Vadim V. Korolev
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Multitask Learning for Membrane Permeability Prediction across Assays with Prediction Reliability Assessment
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IF5.3
delete2026-06-12
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deleteYuki Doi; Tsuyoshi Esaki
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K-UID: A Scale-Invariant Topological Address System for Noncovalent Interaction Classification Across Molecular Scales
deleteJournal of Chemical Information and Modeling
IF5.3
delete2026-06-11
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deletePrasanna P. Kulkarni
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OMNI: Optimized Multiview Network Integration with Heterogeneous Graph Attention for Biomedical Interaction Prediction
deleteJournal of Chemical Information and Modeling
IF5.3
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deleteGori Sankar Borah; Sukriti Tiwari; Selvaraman Nagamani
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Structural and Thermodynamic Properties of CnEOm Micelles and Monolayers Reproduced by a Coarse-Grained Force Field Based on a Polarizable Water Model
deleteJournal of Chemical Information and Modeling
IF5.3
delete2026-06-11
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deleteZhiqing Zhao; Yi Dong; Ming Ma; Li He; Junjie Song; Lianghui Gao
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Co-Folding–Driven Structural Mapping of Reversible LSD1 Inhibitors Reveals Unexplored Chemical Space and Binding Diversity
deleteJournal of Chemical Information and Modeling
IF5.3
delete2026-06-11
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deleteKecheng Yang; Wentao Yang; Longwei Guo; Xinyu Wang; Hongmin Liu; Xiaoquan Feng; Yuefeng Bi; Xiaole Chen; Xu Gao
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EasyDock 1.3: An Automated Pipeline for Molecular Docking
deleteJournal of Chemical Information and Modeling
IF5.3
delete2026-06-10
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deleteGuzel Minibaeva; Veincent Yap; Pavel Polishchuk
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HQMol: Hierarchical Fusion and Query-Guided Alignment for Molecular Graph-Language Modeling
deleteJournal of Chemical Information and Modeling
IF5.3
delete2026-06-10
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deleteJiawei He; Fei Guo; Junwen Duan
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Discovering CO2–Reactive Carbanions via Property-Guided Generative AI
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IF5.3
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deleteBo Li; De-en Jiang
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A Canonical Text Representation for Polymers via BigSMILES and Tree Automata
deleteJournal of Chemical Information and Modeling
IF5.3
delete2026-06-10
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deleteBruno S. Leão; Nathan J. Rebello; Bradley D. Olsen
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The LiPP Benchmark Set for Modeling Lipid–Protein Complexes: Comparison of Co-Folding and Docking Methods
deleteJournal of Chemical Information and Modeling
IF5.3
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deleteLi-Yen Yang; Shreyas Gupta; Lauren N. Mullininx; Andrew C. McShan
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Structural Characterization of the Type IV Secretion System in Brucella melitensis for Virtual Screening-Based Therapeutic Targeting
deleteJournal of Chemical Information and Modeling
IF5.3
delete2026-06-10
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deleteJahnvi Kapoor; Amisha Panda; Raman Rajagopal; Sanjiv Kumar; Anannya Bandyopadhyay
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Librarian of Alexandria: A Modular Chemical Data Extraction Pipeline to Compare LLM Performance
deleteJournal of Chemical Information and Modeling
IF5.3
delete2026-06-09
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deleteMorgan Grougan; Janya Subasinghe; Mark A. Hix; Alice R. Walker
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Sequence-Derived and Molecular Descriptors for Interpretable Modeling of Molecular Systems: Insights from Peptide Hemolysis
deleteJournal of Chemical Information and Modeling
IF5.3
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deleteAngela Medvedeva; Ksenia Kolomeisky; Catherine Vasnetsov; Alexandra Reed; Anfisa Bodganova; Anatoly B. Kolomeisky
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IPM-DTI: An Interaction-Pattern-Driven Multimodal Framework for Drug–Target Interaction Prediction via Knowledge Graphs
deleteJournal of Chemical Information and Modeling
IF5.3
delete2026-06-09
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deleteYao Liu; Yifei Zhou; Xin Wang; Lei Zhao
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Generalizing Drug–Drug Interaction Risk Prediction to Chemically Novel Compounds with Bilinear Interaction Learning and Calibrated Hybrid Inference
deleteJournal of Chemical Information and Modeling
IF5.3
delete2026-06-08
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deleteQadeer Hashir; Muhammad Asfand E Yar; Shabana Shoukat
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The Systematic Study of Spatially Conserved Salt Bridges in Protein
deleteJournal of Chemical Information and Modeling
IF5.3
delete2026-06-08
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PREAI
deleteZiyu Peng; Zhaoyin Zhou; Gao Xiangxu; Dannan Yan; Mei Shao; Qian Zhang; Weiliang Zhu; Zhijian Xu
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