Cheminformatics

Cheminformatics

Machine Learning

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1-6 of 6 ARTICLES
 in 
https://doi.org/10.12688/f1000research.130936.2
Research Article metrics
Revised
Optimization of binding affinities in chemical space with generative pre-trained transformer and deep reinforcement learning
[version 2; peer review: 3 approved, 2 approved with reservations]
Xiaopeng Xu, Juexiao Zhou, Chen Zhu, Qing Zhan, Zhongxiao Li, Ruochi Zhang, Yu Wang, Xingyu Liao, Xin Gao
Peer Reviewers Ka-Chun Wong; Guohua Wang; Jianmin Wang; Qifeng Bai; Aslıhan Aycan Tanrıverdi
  • Funder
  • King Abdullah University of Science and Technology (KAUST) Office of Research Administration (ORA)
LATEST VERSION PUBLISHED 20 Feb 2024
https://doi.org/10.12688/f1000research.52549.1
Method Article metrics
Supervised topic modeling for predicting molecular substructure from mass spectrometry
[version 1; peer review: 2 approved with reservations]
Gabriel K. Reder, Adamo Young, Jaan Altosaar, Jakub Rajniak, Noémie Elhadad, Michael Fischbach, Susan Holmes
Peer Reviewers Joe Wandy; Hunter N B Moseley
  • Funder
  • National Institutes of Health
PUBLISHED 19 May 2021
https://doi.org/10.12688/f1000research.52676.1
Opinion Article metrics
Rationality over fashion and hype in drug design
[version 1; peer review: 2 approved]
José L. Medina-Franco, Karina Martinez-Mayorga, Eli Fernández-de Gortari, Johannes Kirchmair, Jürgen Bajorath
Peer Reviewers Bruno O. Viloutreix; Maria Sorokina
  • Funder
  • DGAPA-PASPA
PUBLISHED 18 May 2021
https://doi.org/10.12688/f1000research.22090.2
Research Article metrics
Revised
Machine learning meets pKa
[version 2; peer review: 2 approved]
Marcel Baltruschat, Paul Czodrowski
Peer Reviewers Ruth Brenk; Johannes Kirchmair
LATEST VERSION PUBLISHED 27 Apr 2020
https://doi.org/10.12688/f1000research.11905.2
Method Article metrics
Revised
Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria
[version 2; peer review: 3 approved]
Sereina Riniker, Gregory A. Landrum, Floriane Montanari, Santiago D. Villalba, Julie Maier, Johanna M. Jansen, W. Patrick Walters, Anang A. Shelat
Peer Reviewers David Ryan  Koes; Matthew P. Baumgartner; Andrea Volkamer
  • Funder
  • Novartis Institutes for BioMedical Research
LATEST VERSION PUBLISHED 19 Feb 2018
https://doi.org/10.12688/f1000research.7217.3
Research Article metrics
Revised
Machine learning models identify molecules active against the Ebola virus in vitro
[version 3; peer review: 2 approved]
Sean Ekins, Joel S. Freundlich, Alex M. Clark, Manu Anantpadma, Robert A. Davey, Peter Madrid
Peer Reviewers Sanja Glisic; Sandeep Chakraborty
LATEST VERSION PUBLISHED 17 Jan 2017
1-6 of 6 ARTICLES
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