Journal of cheminformatics

Keyphrases

Publications

volume 16, number 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. Journal of cheminformatics 16 (1) (2024)
Barbara Zdrazil, Rajarashi Guha, Karina Martinez-Mayorga, Nina Jeliazkova
Are new ideas harder to find? A note on incremental research and Journal of Cheminformatics' Scientific Contribution Statement. Journal of cheminformatics 16 (1) (2024)
Sadjad Fakouri Baygi, Dinesh Kumar Barupal
IDSL_MINT: a deep learning framework to predict molecular fingerprints from mass spectra. Journal of 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 Taškova
AdductHunter: identifying protein-metal complex adducts in mass spectra. Journal of cheminformatics 16 (1) (2024)
Soyeon Lee, Sunyong Yoo
InterDILI: interpretable prediction of drug-induced liver injury through permutation feature importance and attention mechanism. Journal of 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. Journal of cheminformatics 16 (1) (2024)
Lung-Yi Chen, Yi-Pei Li
Enhancing chemical synthesis: a two-stage deep neural network for predicting feasible reaction conditions. Journal of 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. Journal of cheminformatics 16 (1) (2024)
Sadettin Y Ugurlu, David McDonald, Huangshu Lei, Alan M Jones, Shu Li, Henry Y Tong, Mark S Butler, Shan He
Cobdock: an accurate and practical machine learning-based consensus blind docking method. Journal of 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. Journal of cheminformatics 16 (1) (2024)
António J Preto, Ana B Caniceiro, Francisco Duarte, Hugo Fernandes, Lino Ferreira, Joana Mourão, Irina S Moreira
POSEIDON: Peptidic Objects SEquence-based Interaction with cellular DOmaiNs: a new database and predictor. Journal of cheminformatics 16 (1) (2024)
Łukasz Maziarka, Dawid Majchrowski, Tomasz Danel, Piotr Gaiński, Jacek Tabor, Igor Podolak, Paweł Morkisz, Stanisław Jastrzębski
Relative molecule self-attention transformer. Journal of cheminformatics 16 (1) (2024)
Vishu Gupta, Youjia Li, Alec Peltekian, Muhammed Nur Talha Kilic, Wei-Keng Liao, Alok Choudhary, Ankit Agrawal
Simultaneously improving accuracy and computational cost under parametric constraints in materials property prediction tasks. Journal of 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. Journal of cheminformatics 16 (1) (2024)
Sadjad Fakouri Baygi, Dinesh Kumar Barupal
IDSL_MINT: a deep learning framework to predict molecular fingerprints from mass spectra. Journal of cheminformatics 16 (1) (2024)
Anuj Gahlawat, Anjali Singh, Hardeep Sandhu, Prabha Garg
CRAFT: a web-integrated cavity prediction tool based on flow transfer algorithm. Journal of 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. Journal of 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. Journal of 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. Journal of cheminformatics 16 (1) (2024)
Sadettin Y Ugurlu, David McDonald, Huangshu Lei, Alan M Jones, Shu Li, Henry Y Tong, Mark S Butler, Shan He
Cobdock: an accurate and practical machine learning-based consensus blind docking method. Journal of cheminformatics 16 (1) (2024)
Barbara Zdrazil, Rajarashi Guha, Karina Martinez-Mayorga, Nina Jeliazkova
Are new ideas harder to find? A note on incremental research and Journal of Cheminformatics' Scientific Contribution Statement. Journal of 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. Journal of 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. Journal of cheminformatics 16 (1) (2024)
Soyeon Lee, Sunyong Yoo
InterDILI: interpretable prediction of drug-induced liver injury through permutation feature importance and attention mechanism. Journal of cheminformatics 16 (1) (2024)
Debby D Wang, Wenhui Wu, Ran Wang
Structure-based, deep-learning models for protein-ligand binding affinity prediction. Journal of cheminformatics 16 (1) (2024)
António J Preto, Ana B Caniceiro, Francisco Duarte, Hugo Fernandes, Lino Ferreira, Joana Mourão, Irina S Moreira
POSEIDON: Peptidic Objects SEquence-based Interaction with cellular DOmaiNs: a new database and predictor. Journal of cheminformatics 16 (1) (2024)
Łukasz Maziarka, Dawid Majchrowski, Tomasz Danel, Piotr Gaiński, Jacek Tabor, Igor Podolak, Paweł Morkisz, Stanisław Jastrzębski
Relative molecule self-attention transformer. Journal of cheminformatics 16 (1) (2024)
Vishu Gupta, Youjia Li, Alec Peltekian, Muhammed Nur Talha Kilic, Wei-Keng Liao, Alok Choudhary, Ankit Agrawal
Simultaneously improving accuracy and computational cost under parametric constraints in materials property prediction tasks. Journal of cheminformatics 16 (1) (2024)
Alexander S Behr, Hendrik Borgelt, Norbert Kockmann
Ontologies4Cat: investigating the landscape of ontologies for catalysis research data management. Journal of cheminformatics 16 (1) (2024)
António J Preto, Ana B Caniceiro, Francisco Duarte, Hugo Fernandes, Lino Ferreira, Joana Mourão, Irina S Moreira
POSEIDON: Peptidic Objects SEquence-based Interaction with cellular DOmaiNs: a new database and predictor. Journal of 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 Taškova
AdductHunter: identifying protein-metal complex adducts in mass spectra. Journal of cheminformatics 16 (1) (2024)
Alexander S Behr, Hendrik Borgelt, Norbert Kockmann
Ontologies4Cat: investigating the landscape of ontologies for catalysis research data management. Journal of cheminformatics 16 (1) (2024)
Anuj Gahlawat, Anjali Singh, Hardeep Sandhu, Prabha Garg
CRAFT: a web-integrated cavity prediction tool based on flow transfer algorithm. Journal of cheminformatics 16 (1) (2024)
Kamel Mansouri, José T Moreira-Filho, Charles N Lowe, Nathaniel Charest, Todd Martin, Valery Tkachenko, Richard Judson, Mike Conway, Nicole C Kleinstreuer, Antony J Williams
Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling. Journal of cheminformatics 16 (1) (2024)
Sadjad Fakouri Baygi, Dinesh Kumar Barupal
IDSL_MINT: a deep learning framework to predict molecular fingerprints from mass spectra. Journal of 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. Journal of 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. Journal of cheminformatics 16 (1) (2024)
Anuj Gahlawat, Anjali Singh, Hardeep Sandhu, Prabha Garg
CRAFT: a web-integrated cavity prediction tool based on flow transfer algorithm. Journal of 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. Journal of 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. Journal of cheminformatics 16 (1) (2024)
Sadjad Fakouri Baygi, Dinesh Kumar Barupal
IDSL_MINT: a deep learning framework to predict molecular fingerprints from mass spectra. Journal of cheminformatics 16 (1) (2024)
Hannes H Loeffler, Jiazhen He, Alessandro Tibo, Jon Paul Janet, Alexey Voronov, Lewis H Mervin, Ola Engkvist
Reinvent 4: Modern AI-driven generative molecule design. Journal of cheminformatics 16 (1) (2024)
Sadettin Y Ugurlu, David McDonald, Huangshu Lei, Alan M Jones, Shu Li, Henry Y Tong, Mark S Butler, Shan He
Cobdock: an accurate and practical machine learning-based consensus blind docking method. Journal of 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. Journal of cheminformatics 16 (1) (2024)
Kamel Mansouri, José T Moreira-Filho, Charles N Lowe, Nathaniel Charest, Todd Martin, Valery Tkachenko, Richard Judson, Mike Conway, Nicole C Kleinstreuer, Antony J Williams
Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling. Journal of cheminformatics 16 (1) (2024)
Kamel Mansouri, José T Moreira-Filho, Charles N Lowe, Nathaniel Charest, Todd Martin, Valery Tkachenko, Richard Judson, Mike Conway, Nicole C Kleinstreuer, Antony J Williams
Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling. Journal of cheminformatics 16 (1) (2024)
Barbara Zdrazil, Rajarashi Guha, Karina Martinez-Mayorga, Nina Jeliazkova
Are new ideas harder to find? A note on incremental research and Journal of Cheminformatics' Scientific Contribution Statement. Journal of cheminformatics 16 (1) (2024)
Łukasz Maziarka, Dawid Majchrowski, Tomasz Danel, Piotr Gaiński, Jacek Tabor, Igor Podolak, Paweł Morkisz, Stanisław Jastrzębski
Relative molecule self-attention transformer. Journal of cheminformatics 16 (1) (2024)
Soyeon Lee, Sunyong Yoo
InterDILI: interpretable prediction of drug-induced liver injury through permutation feature importance and attention mechanism. Journal of cheminformatics 16 (1) (2024)
Debby D Wang, Wenhui Wu, Ran Wang
Structure-based, deep-learning models for protein-ligand binding affinity prediction. Journal of cheminformatics 16 (1) (2024)