J. Cheminformatics

Keyphrases

Publications

volume 16, number 1, 2024

Anuj Gahlawat, Anjali Singh, Hardeep Sandhu, Prabha Garg
CRAFT: a web-integrated cavity prediction tool based on flow transfer algorithm. J. Cheminformatics 16 (1) (2024)
Derek Long, Liam Eade, Matthew P. Sullivan, Katharina Dost, Samuel M. Meier-Menches, David C. Goldstone, Christian G. Hartinger, Jörg S. Wicker, Katerina Taskova
AdductHunter: identifying protein-metal complex adducts in mass spectra. J. Cheminformatics 16 (1) (2024)
Lukasz Maziarka, Dawid Majchrowski, Tomasz Danel, Piotr Gainski, Jacek Tabor, Igor T. Podolak, Pawel M. Morkisz, Stanislaw Jastrzebski
Relative molecule self-attention transformer. J. Cheminformatics 16 (1) (2024)
Jonghyun Lee, Dae Won Jun, Ildae Song, Yun Kim
DLM-DTI: a dual language model for the prediction of drug-target interaction with hint-based learning. J. Cheminformatics 16 (1) (2024)
Yaxin Gu, Yimeng Wang, Keyun Zhu, Weihua Li, Guixia Liu, Yun Tang
DBPP-Predictor: a novel strategy for prediction of chemical drug-likeness based on property profiles. J. Cheminformatics 16 (1) (2024)
Jiangxia Wu, Yihao Chen, Jingxing Wu, Duancheng Zhao, Jindi Huang, MuJie Lin, Ling Wang
Large-scale comparison of machine learning methods for profiling prediction of kinase inhibitors. J. Cheminformatics 16 (1) (2024)
Lung-Yi Chen, Yi-Pei Li
Enhancing chemical synthesis: a two-stage deep neural network for predicting feasible reaction conditions. J. Cheminformatics 16 (1) (2024)
Barbara Zdrazil, Rajarshi Guha, Karina Martínez-Mayorga, Nina Jeliazkova
Are new ideas harder to find? A note on incremental research and Journal of Cheminformatics' Scientific Contribution Statement. J. Cheminformatics 16 (1) (2024)
Paula Carracedo-Reboredo, Eider Aranzamendi, Shan He, Sonia Arrasate, Cristian R. Munteanu, Carlos Fernandez-Lozano, Nuria Sotomayor, Esther Lete, Humberto González Díaz
MATEO: intermolecular α-amidoalkylation theoretical enantioselectivity optimization. Online tool for selection and design of chiral catalysts and products. J. Cheminformatics 16 (1) (2024)
Tinghao Zhang, Shaohua Sun, Runzhou Wang, Ting Li, Bicheng Gan, Yuezhou Zhang
BioisoIdentifier: an online free tool to investigate local structural replacements from PDB. J. Cheminformatics 16 (1) (2024)
Alexander S. Behr, Hendrik Borgelt, Norbert Kockmann
Ontologies4Cat: investigating the landscape of ontologies for catalysis research data management. J. Cheminformatics 16 (1) (2024)
Sadettin Y. Ugurlu, David W. McDonald, Huangshu Lei, Alan M. Jones, Shu Li, Henry H. Y. Tong, Mark S. Butler, Shan He
Cobdock: an accurate and practical machine learning-based consensus blind docking method. J. Cheminformatics 16 (1) (2024)
Sadjad Fakouri Baygi, Dinesh Kumar Barupal
IDSL_MINT: a deep learning framework to predict molecular fingerprints from mass spectra. J. Cheminformatics 16 (1) (2024)
Wei-Cheng Huang, Wei-Ting Lin, Ming-Shiu Hung, Jinq-Chyi Lee, Chun-Wei Tung
Decrypting orphan GPCR drug discovery via multitask learning. J. Cheminformatics 16 (1) (2024)
Soyeon Lee, Sunyong Yoo
InterDILI: interpretable prediction of drug-induced liver injury through permutation feature importance and attention mechanism. J. Cheminformatics 16 (1) (2024)
Debby D. Wang, Wenhui Wu, Ran Wang
Structure-based, deep-learning models for protein-ligand binding affinity prediction. J. Cheminformatics 16 (1) (2024)

volume 15, number 1, 2023