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Journal of Cheminformatics cover

Journal of Cheminformatics

IF5.7
Papers1476
Citations11392
Journal Papers 1454
Publication Date
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Benchmarking descriptor-based AI approaches for predicting the BBB permeability of drug-like xenobiotics
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
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
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
deleteJournal of Cheminformatics
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
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 peptides
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 v6
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 tuberculosis
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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DockM8: an all-in-one open-source platform for consensus virtual screening in drug design
deleteJournal of Cheminformatics
IF5.7
delete2026-09-18
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deleteAntoine Lacour; Hamza Agha; Anna K. H. Hirsch; Andrea Volkamer
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Per-residue optimisation of protein structures: rapid alternative to local optimisation with constrained alpha carbons
deleteJournal of Cheminformatics
IF5.7
delete2026-09-17
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deleteOndřej Schindler; Tomáš Svoboda; Gabriela Bučeková; Radka Svobodová
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G-screen: scalable protein-aware virtual screening through flexible ligand alignment
deleteJournal of Cheminformatics
IF5.7
delete2026-09-16
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deleteNuri Jung; Hahnbeom Park; Jinsol Yang; Chaok Seok
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patRoon 3.0: enhanced non-target analysis workflows with ion mobility separation and other major improvements
deleteJournal of Cheminformatics
IF5.7
delete2026-09-15
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deleteRick Helmus; Jan C. Specker; Christine Gallampois; Emma L. Schymanski
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Pharmacophore model guided 3D molecular generation through diffusion model
deleteJournal of Cheminformatics
IF5.7
delete2026-09-09
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deleteBohao Li; Xinyu Wu; Ting Ran; Jingpeng Zhong; Pan He; Yongzhi Lu; Miru Tang; Yuedong Yang; Mingyuan Xu; Jinsai Shang; Hongming Chen
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BONAFIDE: a Python framework for the calculation of local features for atoms and bonds in molecules
deleteJournal of Cheminformatics
IF5.7
delete2026-09-09
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deleteLukas M. Sigmund; Michele Assante; Matthew Ball; Mikhail Kabeshov
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MarkitS: an image-to-SMILES parsing workflow for Markush structures
deleteJournal of Cheminformatics
IF5.7
delete2026-09-07
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deleteKun-Lin Tsai; Yi-Chen Lin; Feng-Chi Chen
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Open-source DNA-encoded library informatics package for design, decoding, and analysis: DELi
deleteJournal of Cheminformatics
IF5.7
delete2026-09-04
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deleteJames Wellnitz; Brandon Novy; Shu-Hang Lin; Travis Maxfield; Matthew Axtman; Tina M. Leisner; Eric M. Merten; Ivanna Zhilinskaya; Devan J. Shell; Kellyn M. Schroeder; Jacqueline L. Norris-Drouin; P. Brian Hardy; Kenneth H. Pearce; Konstantin I. Popov
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HSSynergy: scale-aware hierarchical attention for interpretable drug synergy prediction
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IF5.7
delete2026-09-04
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deleteYue-Hua Feng; Shu-Cong Zhang; Xiao-Ying Yan; Jian-Yu Shi
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I2M: a box-based detection framework for molecular structure recognition from images
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IF5.7
delete2026-09-03
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deleteBowen Tang; Jing Peng; Tong Wu; WenFan Wu; Wenxing Lv; Ruiquan Ge; Ho Leung Ng; Hongyu Hu; Siyu Zhou; Yuqing Qian
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CEMP: an online cheminformatics platform for clean energy materials
deleteJournal of Cheminformatics
IF5.7
delete2026-09-01
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deleteJifeng Wang; Jiazhe Ju; Ying Wang
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Research EnzyPred: a general model for predicting enzyme–substrate interactions using deep learning, parallel LoRA, and, natural language processing-inspired approaches
deleteJournal of Cheminformatics
IF5.7
delete2026-08-25
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deleteLuis Fernando Salas Nuñez; Alvaro Barrera-Ocampo; Paola A. Caicedo; Natalie Cortes; Edison H. Osorio; Oscar Alberto Alvarez Solano; Maria F. Villegas-Torres; Andrés Fernando González Barrios González Barrios
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