1
Back
Journal of Cheminformatics cover

Journal of Cheminformatics

IF5.7
Papers1443
Citations11392
Journal Papers 1421
Publication Date
delete
pyMSscreen: an interactive interface for automated quality control and prescreening in mass spectrometry workflows
deleteJournal of Cheminformatics
IF5.7
delete2026-08-10
delete0
deleteOAAI
deleteAnjana Elapavalore; Parviel Chirsir; Emma H. Palm; Martin Jakubec; Emma L. Schymanski
deleteShare
deleteSave
Phyfold: environment aware mathematical modeling for protein folding dynamics integrated with physics informed neural network
deleteJournal of Cheminformatics
IF5.7
delete2026-08-07
delete0
deleteOAAI
deleteJamshaid Ul Rahman; Iqra Noureen; Abdul Mannan; Rongin Uwitije
deleteShare
deleteSave
Fast intermolecular interaction energy calculation with the OPLS-AA force field
deleteJournal of Cheminformatics
IF5.7
delete2026-08-06
delete0
deleteOAAI
deleteMirco Daniel; Hannah Kullik; Martin Urban; Christoph Steinbeck; Achim Zielesny
deleteShare
deleteSave
MK-ensemble: fragment-based multi-kernel ensemble for interpretable structure-activity relationship modeling of steroidal saponins
deleteJournal of Cheminformatics
IF5.7
delete2026-08-05
delete0
deleteOAAI
deleteGuohao Lv; Yingchun Xia; Huichao Liu; Xiaolei Zhu; Shuai Yang; Qingyong Wang; Lichuan Gu
deleteShare
deleteSave
AI-guided De Novo design of DHPS inhibitors
deleteJournal of Cheminformatics
IF5.7
delete2026-08-05
delete0
deleteOAAI
deleteHongchul Shin; Kyuhyeon Bang; Ingyo Park; Hong-Rae Kim; Kwang Yeon Hwang
deleteShare
deleteSave
Explicitness in SMILES representation via ExACT: improved tokenization for aqueous solubility prediction
deleteJournal of Cheminformatics
IF5.7
delete2026-08-04
delete0
deleteOAAI
deleteDomagoj Begušić; Damir Pintar; Zlatko Smole; Ernest Meštrović
deleteShare
deleteSave
A decoupled alignment kernel for peptide membrane permeability predictions
deleteJournal of Cheminformatics
IF5.7
delete2026-08-04
delete0
deleteOAAI
deleteAli Amirahmadi; Gökçe Geylan; Leonardo De Maria; Farzaneh Etminani; Mattias Ohlsson; Alessandro Tibo
deleteShare
deleteSave
Train–test splits matter more for evaluation than for performance
deleteJournal of Cheminformatics
IF5.7
delete2026-08-04
delete0
deleteOAAI
deleteDavide Crucitti; Adrián Mosquera Orgueira
deleteShare
deleteSave
Expanding accessible chemical space for fragment-based enumeration by orders of magnitude through optimization of the Chemically Reasonable Mutations (CReM) framework
deleteJournal of Cheminformatics
IF5.7
delete2026-08-01
delete0
deleteOAAI
deleteShaojin Hu; Qinyu Chen; Yinhui Yi; Paul Pillot; James Xu; Evgeny Gutkin; Abir Ganguly; Albert C. Pan
deleteShare
deleteSave
Transformer-based molecular fragment prediction using SMILES and DeepSMILES representations in a fragment-based drug discovery pipeline
deleteJournal of Cheminformatics
IF5.7
delete2026-07-31
delete0
deleteOAAI
deleteAayush Kothari; Amish Gupta; Nisarg Shah; Thomas Reed; Anvita Nattuva; Rahima Nazirudeen; Harman Brah; Marx Akl
deleteShare
deleteSave
How well can off-the-shelf LLMs elucidate molecular structures from mass spectra using chain-of-thought reasoning?
deleteJournal of Cheminformatics
IF5.7
delete2026-07-31
delete0
deleteOAAI
deleteYufeng Wang; Wei Lu; Lin Liu; Hao Xu; Haibin Ling
deleteShare
deleteSave
Transformers for molecular property prediction: domain adaptation efficiently improves performance
deleteJournal of Cheminformatics
IF5.7
delete2026-07-29
delete0
deleteOAAI
deleteAfnan Sultan; Max Rausch-Dupont; Shahrukh Khan; Olga Kalinina; Dietrich Klakow; Andrea Volkamer
deleteShare
deleteSave
ComplexMatrixComb: predicting anticancer drug combination dosages for target growth inhibition via complex-number matrix factorization
deleteJournal of Cheminformatics
IF5.7
delete2026-07-25
delete0
deleteOAAI
deleteMohammad Abdollahi; Shokoofeh Ghiam; Asiyeh Mirzaei Koli; Changiz Eslahchi
deleteShare
deleteSave
MetaboT: an LLM-based multi-agent framework for interactive analysis of mass spectrometry metabolomics knowledge graphs
deleteJournal of Cheminformatics
IF5.7
delete2026-07-24
delete0
deleteOAAI
deleteMadina Bekbergenova; Lucas Pradi; Benjamin Navet; Emma Tysinger; Franck Michel; Matthieu Feraud; Yousouf Taghzouti; Yan Zhou Chen; Olivier Kirchhoffer; Florence Mehl; Martin Legrand; Tao Jiang; Marco Pagni; Soha Hassoun; Jean-Luc Wolfender; Wout Bittremieux; Fabien Gandon; Louis-Félix Nothias
deleteShare
deleteSave
Computational mapping of productive POI–E3 ligase conformations to guide de novo degrader design: application to WEE1 and PKMYT1 PROTACs
deleteJournal of Cheminformatics
IF5.7
delete2026-07-24
delete0
deleteOAAI
deleteHusam Nassar; Matthias Schmidt; Hany S. Ibrahim; Dina Robaa; Wolfgang Sippl
deleteShare
deleteSave
AlphaDTA: integrating AlphaFold3 embeddings and 3D complex structures for drug–target binding affinity prediction
deleteJournal of Cheminformatics
IF5.7
delete2026-07-21
delete0
deleteOAAI
deleteMinjae Chung; Sejin Park; Hyunju Lee
deleteShare
deleteSave
Enhancing virtual screening of cystathionine β-synthase inhibitors: benchmarking target-specific machine-learning scoring functions against state-of-the-art AI docking and co-folding approaches
deleteJournal of Cheminformatics
IF5.7
delete2026-07-18
delete0
deleteOAAI
deleteCao-Minh Truong; Van-Thinh To; Nathalie Janel; Julien Dairou; Pedro J. Ballester; Olivier Taboureau; Viet-Khoa Tran-Nguyen
deleteShare
deleteSave
Evaluation of deep learning architectures for predicting ligand interactions with neurologically relevant GPCRs
deleteJournal of Cheminformatics
IF5.7
delete2026-07-15
delete0
deleteOAAI
deleteSouvik Dey; Pinyi Lu; Anders Wallqvist; Mohamed Diwan M. AbdulHameed
deleteShare
deleteSave
EvoDiffMol: evolutionary diffusion framework for 3D molecular design with optimized properties
deleteJournal of Cheminformatics
IF5.7
delete2026-07-15
delete0
deleteOAAI
deleteXiaobo Lin; Logan T. Kearney; Zhaoqian Su; Yunchao Liu; Amit K. Naskar; Debsindhu Bhowmik
deleteShare
deleteSave
Smiles-based bioactivity prediction through molecular encoder selection and data augmentation
deleteJournal of Cheminformatics
IF5.7
delete2026-07-06
delete0
deleteOAAI
deleteJu Hyung Lee; Seongik Choi; Utku Ozbulak; Joris Vankerschaver; Wesley De Neve
deleteShare
deleteSave