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Journal of Cheminformatics 封面图

Journal of Cheminformatics

IF5.7
论文数1473
被引数11392
期刊论文 1473
发表时间
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THP-NanoTarget: leakage-aware cheminformatics for tumor-homing peptide evaluation and conservative analog prioritizationTHP-NanoTarget：面向渗漏感知的化学信息学方法用于肿瘤归巢肽评估和保守类似物优先排序
deleteJournal of Cheminformatics
IF5.7
delete2026-10-30
delete0
deleteOAAI
deleteAshutosh Tiwari; Dyah Ika Krisnawati; Tsai-Mu Cheng; Po-Jung Hsu; Tsung-Rong Kuo
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GCMDiff: a condition-guided diffusion framework for pharmacophore-fragment drug discovery and target-specific molecular designGCMDiff：一种基于条件引导的扩散框架，用于药效团-片段药物发现和靶向特异性分子设计
deleteJournal of Cheminformatics
IF5.7
delete2026-10-30
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deleteYa-Ko Wei; Jung-Yu Lee; Kin Ho Lam; Yen-Chao Hsu; Jhih-Wei Chu; Jinn-Moon Yang
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AMIA: an automated workflow for analysing the structural and dynamic effects of protein variantsAMIA：一种用于分析蛋白质变体结构和动态效应的自动化工作流程
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IF5.7
delete2026-10-29
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deleteKeaghan Brown; Ruben Cloete
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PCAM: proteochemometric assay-aware modeling for robust bioactivity estimation and uncertainty quantificationPCAM：基于蛋白质化学计量学与检测方法感知建模的稳健生物活性估计与不确定性量化
deleteJournal of Cheminformatics
IF5.7
delete2026-10-25
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deleteBola Khalil; David Alencar Araripe; Linde Schoenmaker; Natalia Dyubankova; Herman van Vlijmen; Gerard J. P. van Westen
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Graph Laplacian spectral descriptors for alignment-free molecular shape and electrostatic comparison图拉普拉斯谱描述符用于无对齐分子形状和静电比较
deleteJournal of Cheminformatics
IF5.7
delete2026-10-20
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deleteJames Middleton; Gian Marco Ghiandoni; Martin J. Packer; Mengdie Zhuang; Valerie J. Gillet
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AB-DB v2.0: an integrated chemoinformatic resource for antimicrobial compoundsAB-DB v2.0：一个整合的抗菌化合物化学信息学资源
deleteJournal of Cheminformatics
IF5.7
delete2026-10-20
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deleteSilvia Gervasoni; Genís Bayarri; Andrea Bosin; Attilio V. Vargiu; Modesto Orozco; Adam Hospital; Giuliano Malloci
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Cheminformatics as a core driver of molecular discovery and design化学信息学作为分子发现和设计的核心驱动力
deleteJournal of Cheminformatics
IF5.7
delete2026-10-16
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deleteBarbara Zdrazil; Karina Martinez-Mayorga
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A diagnostic BRICS fragment-connection framework for infrared-conditioned molecular reconstruction一种用于红外条件下的分子重构的BRICS片段-连接诊断框架
deleteJournal of Cheminformatics
IF5.7
delete2026-10-12
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deleteLimin Yu; Qingyu Zhou; Zhenghui Pan; Jing Wang; Yanqi Zhang
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Hierarchical generative modeling for the design of multi-component systems多组分系统的分层生成建模设计
deleteJournal of Cheminformatics
IF5.7
delete2026-10-11
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deleteRhyan Barrett; Robin Curth; Julia Westermayr
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StereoMapper: clarifying metabolite identity through stereochemically aware relationship assignment立体映射器：通过立体化学感知关系分配来阐明代谢物身份
deleteJournal of Cheminformatics
IF5.7
delete2026-10-11
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deleteJack McGoldrick; Marco Pagni; Saleh Alwer; Joanne Cooney; Natalia Makosa; Anne Niknejad; Sébastien Moretti; Jadzia Murphy; Filippo Martinelli; Alan Bridge; Ines Thiele; Ronan M. T. Fleming
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The NERDD microservices platform for deploying machine learning models in drug discoveryNERDD微服务平台的药物发现机器学习模型部署
deleteJournal of Cheminformatics
IF5.7
delete2026-10-06
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deleteSteffen Hirte; Vincent-Alexander Scholz; Johannes Kirchmair
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NephroTox AI: an explainable machine learning framework with uncertainty quantification for drug-induced nephrotoxicity predictionNephroTox AI：一个用于药物诱导肾毒性预测的可解释机器学习框架，具有不确定性量化功能
deleteJournal of Cheminformatics
IF5.7
delete2026-10-05
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deleteJixing Liu; Jiabing Guo; Henry H. Y. Tong; Shu Li
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Benchmarking descriptor-based AI approaches for predicting the BBB permeability of drug-like xenobiotics基于描述符的AI方法在预测药物样外源性化合物的血脑屏障渗透性方面的基准测试
deleteJournal of Cheminformatics
IF5.7
delete2026-09-25
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deleteNicolina Sciaraffa; Martina Valentino; Maria Rita Gulotta; Claudia Coronnello; Francesco Lopresti; Ugo Perricone
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Correction: Scaffold‑based evaluation metrics for fair comparison of molecular generators修正：基于骨架的评价指标用于公平比较分子生成器
deleteJournal of Cheminformatics
IF5.7
delete2026-09-24
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deleteValeriia Fil; Remco L. Van Den Broek; Martin Šicho; Ivan Čmelo; M. Isabel Agea; Willem Jespers; Gerard J. P. Van Westen; Daniel Svozil
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Anyone Can Dock: an online molecular docking tool for everyone任何人都能进行对接：一个面向所有人的在线分子对接工具
deleteJournal of Cheminformatics
IF5.7
delete2026-09-23
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deleteKowit Hengphasatporn; Thanthapatra Bunchuay; Lian Duan; Yasuteru Shigeta
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A general deep learning method based on substrate information for genome-scale mining of natural product biosynthetic enzymes基于底物信息的大规模挖掘天然产物生物合成酶的一般深度学习方法
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IF5.7
delete2026-09-23
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deleteYangyang Li; Yuntong Feng; Zhiqiang Wei; Xiangzhao Mao; Hong Jiang; Xiancong Hou; Dawei Yang; Wenzheng Han; Hao Liu
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Integrating multi-criteria decision-making and machine learning for fingerprint selection and virtual screening of Acetylcholinesterase inhibitors将多准则决策与机器学习相结合用于乙酰胆碱酯酶抑制剂的指纹选择和虚拟筛选
deleteJournal of Cheminformatics
IF5.7
delete2026-09-23
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deleteMoruf Adedeji Adeagbo; Waliyullah Abefe Ibrahim; Sabrina de Azevedo Silveira
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ncAA-RepDistill: a chemistry-native SMILES representation for permeability prediction and local edit ranking of non-canonical cyclic peptidesncAA-RepDistill：一种用于非规范环状肽渗透性预测和局部编辑排序的化学原生SMILES表示
deleteJournal of Cheminformatics
IF5.7
delete2026-09-22
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deleteQiule Yu; Zhixing Zhang; Xiang Li; Weihua Li; Guixia Liu; Yun Tang
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Analysis of structural errors in the AlphaFold DB v4 and v6AlphaFold DB v4和v6中结构错误的分析
deleteJournal of Cheminformatics
IF5.7
delete2026-09-18
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deleteLukáš Bohuš; Tomáš Svoboda; Ondřej Schindler
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LIDR-TB: large language model-integrated platform for traceable drug repurposing in tuberculosisLIDR-TB：大型语言模型集成平台用于结核病可追溯的药物重定位
deleteJournal of Cheminformatics
IF5.7
delete2026-09-18
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deleteShanShan Hu; Song Jie; Amin Ullah; Jiajia Dong; Xin Zheng; Xingyun Liu; Hui Zong; Jiao Wang; Xiaoyu Li; Bairong Shen
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