Results 11 to 20 of about 21,290 (203)
Learning cheminformatics [PDF]
Journal of Cheminformatics, 2020 Rajarshi Guha, Egon Willighagen
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Journal of Cheminformatics, 2022 The abstract is available here: https://uscholar.univie.ac.at/o ...
Barbara Zdrazil, Rajarshi Guha
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Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge. [PDF]
, 2015 The Centre for Molecular Informatics, formerly Unilever Centre for Molecular Science Informatics (UCMSI), at the University of Cambridge is a world-leading driving force in the field of cheminformatics.
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Computational and Structural Biotechnology Journal, 2017 The structural and functional details of transmembrane proteins are vastly underexplored, mostly due to experimental difficulties regarding their solubility and stability.
Katja Venko +2 more
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Journal of Xenobiotics, 2023 Bisphenol A (BPA), a compound widely used in industrial applications, has raised concerns due to its environmental impact. As a key component in the manufacture of polycarbonate plastics and epoxy resins used in many consumer products, concerns about ...
Liadys Mora Lagares, Marjan Vračko
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Milestones in cheminformatics. [PDF]
J CheminformMartinez-Mayorga K, Medina-Franco JL.
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Ecotoxicology and Environmental Safety, 2021 Octanol-water partition coefficient (logKow) and soil organic carbon content normalized sorption coefficient (logKoc) values are two important physicochemical properties in the context of bioaccumulation and environmental fate of organic compounds and ...
Sapna Kumari Pandey, Kunal Roy
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Kernel learning for ligand-based virtual screening: discovery of a new PPARgamma agonist [PDF]
, 2010 Poster presentation at 5th German Conference on Cheminformatics: 23. CIC-Workshop Goslar, Germany. 8-10 November 2009 We demonstrate the theoretical and practical application of modern kernel-based machine learning methods to ligand-based virtual ...
Hansen, Katja +9 more
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Towards automatic classification within the ChEBI ontology [PDF]
, 2009 *Background* Appearing in a wide variety of contexts, biochemical 'small molecules' are a core element of biomedical data. Chemical ontologies, which provide stable identifiers and a shared vocabulary for use in referring to such ...
Christoph Steinbeck +3 more
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