Showing 241 - 260 results of 902 for search '"cheminformatics"', query time: 0.13s Refine Results
  1. 241
    Reproducible MS/MS library cleaning pipeline in matchms

    Reproducible MS/MS library cleaning pipeline in matchms by Niek F. de Jonge, Helge Hecht, Michael Strobel, Mingxun Wang, Justin J. J. van der Hooft, Florian Huber

    Published 2024-07-01
    “…Journal of Cheminformatics…”
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    Article
  2. 242
    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
    “…Journal of Cheminformatics…”
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    Article
  3. 243
    PSnpBind-ML: predicting the effect of binding site mutations on protein-ligand binding affinity

    PSnpBind-ML: predicting the effect of binding site mutations on protein-ligand binding affinity by Ammar Ammar, Rachel Cavill, Chris Evelo, Egon Willighagen

    Published 2023-03-01
    “…Journal of Cheminformatics…”
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  4. 244
    StreamChol: a web-based application for predicting cholestasis

    StreamChol: a web-based application for predicting cholestasis by Pablo Rodríguez-Belenguer, Emilio Soria-Olivas, Manuel Pastor

    Published 2025-01-01
    “…Journal of Cheminformatics…”
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  5. 245
    Robustness under parameter and problem domain alterations of Bayesian optimization methods for chemical reactions

    Robustness under parameter and problem domain alterations of Bayesian optimization methods for chemical reactions by Rubaiyat Mohammad Khondaker, Stephen Gow, Samantha Kanza, Jeremy G Frey, Mahesan Niranjan

    Published 2022-09-01
    “…Journal of Cheminformatics…”
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  6. 246
    “DompeKeys”: a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases

    “DompeKeys”: a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing... by Candida Manelfi, Valerio Tazzari, Filippo Lunghini, Carmen Cerchia, Anna Fava, Alessandro Pedretti, Pieter F. W. Stouten, Giulio Vistoli, Andrea Rosario Beccari

    Published 2024-02-01
    “…Journal of Cheminformatics…”
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  7. 247
    Similarity-based pairing improves efficiency of siamese neural networks for regression tasks and uncertainty quantification

    Similarity-based pairing improves efficiency of siamese neural networks for regression tasks and uncertainty quantification by Yumeng Zhang, Janosch Menke, Jiazhen He, Eva Nittinger, Christian Tyrchan, Oliver Koch, Hongtao Zhao

    Published 2023-08-01
    “…Journal of Cheminformatics…”
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  8. 248
    Rapid prediction of NMR spectral properties with quantified uncertainty

    Rapid prediction of NMR spectral properties with quantified uncertainty by Eric Jonas, Stefan Kuhn

    Published 2019-08-01
    “…Journal of Cheminformatics…”
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  9. 249
    DLM-DTI: a dual language model for the prediction of drug-target interaction with hint-based learning

    DLM-DTI: a dual language model for the prediction of drug-target interaction with hint-based learning by Jonghyun Lee, Dae Won Jun, Ildae Song, Yun Kim

    Published 2024-02-01
    “…Journal of Cheminformatics…”
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  10. 250
    GTransCYPs: an improved graph transformer neural network with attention pooling for reliably predicting CYP450 inhibitors

    GTransCYPs: an improved graph transformer neural network with attention pooling for reliably predicting CYP450 inhibitors by Candra Zonyfar, Soualihou Ngnamsie Njimbouom, Sophia Mosalla, Jeong-Dong Kim

    Published 2024-10-01
    “…Journal of Cheminformatics…”
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  11. 251
    DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning

    DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning by Xuhan Liu, Kai Ye, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen

    Published 2023-02-01
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  12. 252
    qHTSWaterfall: 3-dimensional visualization software for quantitative high-throughput screening (qHTS) data

    qHTSWaterfall: 3-dimensional visualization software for quantitative high-throughput screening (qHTS) data by Bryan Queme, John C. Braisted, Patricia Dranchak, James Inglese

    Published 2023-03-01
    “…Journal of Cheminformatics…”
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  13. 253
    A computational workflow for analysis of missense mutations in precision oncology

    A computational workflow for analysis of missense mutations in precision oncology by Rayyan Tariq Khan, Petra Pokorna, Jan Stourac, Simeon Borko, Ihor Arefiev, Joan Planas-Iglesias, Adam Dobias, Gaspar Pinto, Veronika Szotkowska, Jaroslav Sterba, Ondrej Slaby, Jiri Damborsky, Stanislav Mazurenko, David Bednar

    Published 2024-07-01
    “…Journal of Cheminformatics…”
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  14. 254
    Determining the parent and associated fragment formulae in mass spectrometry via the parent subformula graph

    Determining the parent and associated fragment formulae in mass spectrometry via the parent subformula graph by Sean Li, Björn Bohman, Gavin R. Flematti, Dylan Jayatilaka

    Published 2023-11-01
    “…Journal of Cheminformatics…”
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  15. 255
    Can human experts predict solubility better than computers?

    Can human experts predict solubility better than computers? by Samuel Boobier, Anne Osbourn, John B. O. Mitchell

    Published 2017-12-01
    “…Journal of Cheminformatics…”
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  16. 256
    Tuning gradient boosting for imbalanced bioassay modelling with custom loss functions

    Tuning gradient boosting for imbalanced bioassay modelling with custom loss functions by Davide Boldini, Lukas Friedrich, Daniel Kuhn, Stephan A. Sieber

    Published 2022-11-01
    “…Journal of Cheminformatics…”
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  17. 257
    An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts

    An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts by Yasemin Yesiltepe, Niranjan Govind, Thomas O. Metz, Ryan S. Renslow

    Published 2022-09-01
    “…Journal of Cheminformatics…”
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  18. 258
    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
    “…Journal of Cheminformatics…”
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  19. 259
    One chiral fingerprint to find them all

    One chiral fingerprint to find them all by Markus Orsi, Jean-Louis Reymond

    Published 2024-05-01
    “…Journal of Cheminformatics…”
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  20. 260
    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
    “…Journal of Cheminformatics…”
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