Showing 1 - 20 results of 128 for search '"Journal of Cheminformatics"', query time: 0.12s Refine Results
  1. 1
    The specification game: rethinking the evaluation of drug response prediction for precision oncology

    The specification game: rethinking the evaluation of drug response prediction for precision oncology by Francesco Codicè, Corrado Pancotti, Cesare Rollo, Yves Moreau, Piero Fariselli, Daniele Raimondi

    Published 2025-03-01
    “…Journal of Cheminformatics…”
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  2. 2
    A resource description framework (RDF) model of named entity co-occurrences in biomedical literature and its integration with PubChemRDF

    A resource description framework (RDF) model of named entity co-occurrences in biomedical literature and its integration with PubChemRDF by Qingliang Li, Sunghwan Kim, Leonid Zaslavsky, Tiejun Cheng, Bo Yu, Evan E. Bolton

    Published 2025-05-01
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  3. 3
    GT-NMR: a novel graph transformer-based approach for accurate prediction of NMR chemical shifts

    GT-NMR: a novel graph transformer-based approach for accurate prediction of NMR chemical shifts by Haochen Chen, Tao Liang, Kai Tan, Anan Wu, Xin Lu

    Published 2024-11-01
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  4. 4
    From molecules to data: the emerging impact of chemoinformatics in chemistry

    From molecules to data: the emerging impact of chemoinformatics in chemistry by Anup Basnet Chetry, Keisuke Ohto

    Published 2025-08-01
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  5. 5
    MolNexTR: a generalized deep learning model for molecular image recognition

    MolNexTR: a generalized deep learning model for molecular image recognition by Yufan Chen, Ching Ting Leung, Yong Huang, Jianwei Sun, Hao Chen, Hanyu Gao

    Published 2024-12-01
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  6. 6
    Semi-supervised prediction of protein fitness for data-driven protein engineering

    Semi-supervised prediction of protein fitness for data-driven protein engineering by Alicia Olivares-Gil, José A. Barbero-Aparicio, Juan J. Rodríguez, José F. Díez-Pastor, César García-Osorio, Mehdi D. Davari

    Published 2025-05-01
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  7. 7
    Moldrug algorithm for an automated ligand binding site exploration by 3D aware molecular enumerations

    Moldrug algorithm for an automated ligand binding site exploration by 3D aware molecular enumerations by Alejandro Martínez León, Benjamin Ries, Jochen S. Hub, Aniket Magarkar

    Published 2025-05-01
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  8. 8
    VitroBert: modeling DILI by pretraining BERT on in vitro data

    VitroBert: modeling DILI by pretraining BERT on in vitro data by Muhammad Arslan Masood, Anamya Ajjolli Nagaraja, Katia Belaid, Natalie Mesens, Hugo Ceulemans, Samuel Kaski, Dorota Herman, Markus Heinonen

    Published 2025-08-01
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  9. 9
    The evolution of open science in cheminformatics: a journey from closed systems to collaborative innovation

    The evolution of open science in cheminformatics: a journey from closed systems to collaborative innovation by Christoph Steinbeck

    Published 2025-04-01
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  10. 10
    LAGNet: better electron density prediction for LCAO-based data and drug-like substances

    LAGNet: better electron density prediction for LCAO-based data and drug-like substances by Konstantin Ushenin, Kuzma Khrabrov, Artem Tsypin, Anton Ber, Egor Rumiantsev, Artur Kadurin

    Published 2025-04-01
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  11. 11
    HepatoToxicity Portal (HTP): an integrated database of drug-induced hepatotoxicity knowledgebase and graph neural network-based prediction model

    HepatoToxicity Portal (HTP): an integrated database of drug-induced hepatotoxicity knowledgebase and graph neural network-based prediction model by Jiyeon Han, Wonho Zhung, Insoo Jang, Joongwon Lee, Min Ji Kang, Timothy Dain Lee, Seung Jun Kwack, Kyu-Bong Kim, Daehee Hwang, Byungwook Lee, Hyung Sik Kim, Woo Youn Kim, Sanghyuk Lee

    Published 2025-04-01
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  12. 12
    Advanced machine learning for innovative drug discovery

    Advanced machine learning for innovative drug discovery by Igor V. Tetko, Djork-Arné Clevert

    Published 2025-08-01
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  13. 13
    APBIO: bioactive profiling of air pollutants through inferred bioactivity signatures and prediction of novel target interactions

    APBIO: bioactive profiling of air pollutants through inferred bioactivity signatures and prediction of novel target interactions by Eva Viesi, Ugo Perricone, Patrick Aloy, Rosalba Giugno

    Published 2025-01-01
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  14. 14
    Context-dependent similarity analysis of analogue series for structure–activity relationship transfer based on a concept from natural language processing

    Context-dependent similarity analysis of analogue series for structure–activity relationship transfer based on a concept from natural language processing by Atsushi Yoshimori, Jürgen Bajorath

    Published 2025-01-01
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  15. 15
    Visualising lead optimisation series using reduced graphs

    Visualising lead optimisation series using reduced graphs by Jessica Stacey, Baptiste Canault, Stephen D. Pickett, Valerie J. Gillet

    Published 2025-04-01
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  16. 16
    Assessing interaction recovery of predicted protein-ligand poses

    Assessing interaction recovery of predicted protein-ligand poses by David Errington, Constantin Schneider, Cédric Bouysset, Frédéric A. Dreyer

    Published 2025-05-01
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  17. 17
    Fragmenstein: predicting protein–ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology

    Fragmenstein: predicting protein–ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology by Matteo P. Ferla, Rubén Sánchez-García, Rachael E. Skyner, Stefan Gahbauer, Jenny C. Taylor, Frank von Delft, Brian D. Marsden, Charlotte M. Deane

    Published 2025-01-01
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  18. 18
    Accelerating the inference of string generation-based chemical reaction models for industrial applications

    Accelerating the inference of string generation-based chemical reaction models for industrial applications by Mikhail Andronov, Natalia Andronova, Michael Wand, Jürgen Schmidhuber, Djork-Arné Clevert

    Published 2025-03-01
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  19. 19
    Predictive modeling of visible-light azo-photoswitches’ properties using structural features

    Predictive modeling of visible-light azo-photoswitches’ properties using structural features by Said Byadi, P. K. Hashim, Pavel Sidorov

    Published 2025-04-01
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  20. 20
    Predicting inhibitors of OATP1B1 via heterogeneous OATP-ligand interaction graph neural network (HOLIgraph)

    Predicting inhibitors of OATP1B1 via heterogeneous OATP-ligand interaction graph neural network (HOLIgraph) by Mehrsa Mardikoraem, Joelle N. Eaves, Theodore Belecciu, Nathaniel Pascual, Alexander Aljets, Bruno Hagenbuch, Erik M. Shapiro, Benjamin J. Orlando, Daniel R. Woldring

    Published 2025-05-01
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