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Journal of Chemical Information and Modeling 封面图

Journal of Chemical Information and Modeling

IF5.3
论文数9037
被引数39664
期刊论文 9037
发表时间
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Application Notes in JCIM: A Home for Data, Software, and Web-Based Services in Cheminformatics and Molecular Modeling
deleteJournal of Chemical Information and Modeling
IF5.3
delete2026-09-14
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PREAI
deleteAriane Nunes Alves; Rommie E. Amaro; Yee Siew Choong; Zoe Cournia; Xiao He; Olexandr Isayev; Johannes Kirchmair; John Kitchin; Kevin J. Naidoo; Duc Nguyen; Giulia Palermo; Thereza A. Soares; Guo-Wei Wei; Tong Zhu; Kenneth M. Merz, Jr.
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Is AI Capable of Real-World Drug Discovery?
deleteJournal of Chemical Information and Modeling
IF5.3
delete2026-09-14
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PREAI
deleteGeorgia McGaughey
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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通过粗粒化模拟解析Tau K18液-液相分离及其磷酸化/RNA介导的调控的分子机制
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统一拓扑框架：广义碳纳米带表示与构建
deleteJournal of Chemical Information and Modeling
IF5.3
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PREAI
deleteYang Wang
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Mentorship Strategies for New Principal Investigators in Computational Chemistry计算化学领域新任首席研究员的导师指导策略
deleteJournal of Chemical Information and Modeling
IF5.3
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deleteOAAI
deleteMatheus Ferraz; Tarak Karmakar; Abdurrahman Olğaç
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CoRE 2D-HOIP DB: Computation-Ready; Experimental Database of Two-Dimensional Hybrid Organic–Inorganic PerovskitesCoRE 2D-HOIP DB：计算准备就绪；二维杂化有机-无机钙钛矿实验数据库
deleteJournal of Chemical Information and Modeling
IF5.3
delete2026-06-12
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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多任务学习用于跨实验的膜渗透性预测及预测可靠性评估
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IF5.3
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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 ScalesK-UID：一种跨分子尺度的非共价相互作用分类的尺度不变拓扑地址系统
deleteJournal of Chemical Information and Modeling
IF5.3
delete2026-06-11
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PREAI
deletePrasanna P. Kulkarni
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OMNI: Optimized Multiview Network Integration with Heterogeneous Graph Attention for Biomedical Interaction PredictionOMNI：基于异构图注意力优化的多视图网络整合用于生物医学交互预测
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IF5.3
delete2026-06-11
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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基于可极化水模型的粗粒化力场对CnEOm胶束和单分子层的结构与热力学性质的再现
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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共折叠驱动的可逆LSD1抑制剂结构映射揭示未探索的化学空间和结合多样性
deleteJournal of Chemical Information and Modeling
IF5.3
delete2026-06-11
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PREAI
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 DockingEasyDock 1.3：一种分子对接自动化流程
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 ModelingHQMol: 分层融合和查询引导对齐用于分子图-语言建模
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IF5.3
delete2026-06-10
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PREAI
deleteJiawei He; Fei Guo; Junwen Duan
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Discovering CO2–Reactive Carbanions via Property-Guided Generative AI通过属性引导生成式AI发现CO2-反应性碳负离子
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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通过BigSMILES和树自动机实现聚合物的规范文本表示
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用于脂质-蛋白质复合物建模的LiPP基准数据集：共折叠和对接方法的比较
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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布鲁氏菌羊种第四型分泌系统的结构表征及其在虚拟筛选为基础的靶向治疗中的应用
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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亚历山大图书馆：一种用于比较大型语言模型性能的模块化化学数据提取流水线
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基于序列衍生的分子描述符的可解释分子系统建模：肽溶血作用的见解
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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 GraphsIPM-DTI：基于知识图谱的交互模式驱动多模态框架用于药物-靶点相互作用预测
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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