نتائج البحث

Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning

• Authors : Floriane Montanari (Department of Pharmaceutical Chemistry, Faculty of Life Sciences, University of Vienna); Barbara Zdrazil (Department of Pharmaceutical Chemistry, Faculty of Life Sciences, University of Vienna); Daniela Digles (Department of Pharmaceutical Chemistry, Faculty of Life Sciences, University of Vienna)

Subjects: BCRP; P-glycoprotein; Open Data

• Source: Journal of Cheminformatics

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School of cheminformatics in Latin America.

• Authors : Gonzalez-Ponce K; Institute of Chemistry, Campus Merida, National Autonomous University of Mexico, Merida‑Tetiz Highway, Km. 4.5, Ucu, Yucatan, Mexico.; Horta Andrade C

• Source: Journal of cheminformatics [J Cheminform] 2023 Sep 19; Vol. 15 (1), pp. 82. Date of Electronic Publication: 2023 Sep 19.Publisher: BioMed Central Country of Publication: England NLM ID: 101516718 Publication Model: Electronic Cited Medium: Print ISSN: 1758-2946

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Large-scale evaluation of k-fold cross-validation ensembles for uncertainty estimation.

• Authors : Dutschmann TM; Institute of Medicinal and Pharmaceutical Chemistry, University of Technology Braunschweig, Beethovenstrasse 55, 38106, Brunswick, Germany.; Kinzel L

• Source: Journal of cheminformatics [J Cheminform] 2023 Apr 28; Vol. 15 (1), pp. 49. Date of Electronic Publication: 2023 Apr 28.Publisher: BioMed Central Country of Publication: England NLM ID: 101516718 Publication Model: Electronic Cited Medium: Print ISSN: 1758-2946

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Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop.

• Authors : Ntie-Kang F; Department of Chemistry, University of Buea, P. O. Box 63, Buea, Cameroon. .; Institute of Pharmacy, Martin-Luther University of Halle-Wittenberg, Kurt-Mothes-Str. 3, 06120, Halle, Germany. .

• Source: Journal of cheminformatics [J Cheminform] 2021 Sep 06; Vol. 13 (1), pp. 64. Date of Electronic Publication: 2021 Sep 06.Publisher: BioMed Central Country of Publication: England NLM ID: 101516718 Publication Model: Electronic Cited Medium: Print ISSN: 1758-2946

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QPHAR: quantitative pharmacophore activity relationship: method and validation.

• Authors : Kohlbacher SM; Division of Pharmaceutical Chemistry, Department of Pharmaceutical Sciences, University of Vienna, Althanstraße 14, 1090, Vienna, Austria.; Langer T

• Source: Journal of cheminformatics [J Cheminform] 2021 Aug 09; Vol. 13 (1), pp. 57. Date of Electronic Publication: 2021 Aug 09.Publisher: BioMed Central Country of Publication: England NLM ID: 101516718 Publication Model: Electronic Cited Medium: Print ISSN: 1758-2946

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Reply to "FAIR chemical structure in the Journal of Cheminformatics".

• Authors : Guha R; Vertex Pharmaceuticals, Boston, MA, 02129, USA.; Jeliazkova N

• Source: Journal of cheminformatics [J Cheminform] 2021 Jul 07; Vol. 13 (1), pp. 49. Date of Electronic Publication: 2021 Jul 07.Publisher: BioMed Central Country of Publication: England NLM ID: 101516718 Publication Model: Electronic Cited Medium: Print ISSN: 1758-2946

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A ligand-based computational drug repurposing pipeline using KNIME and Programmatic Data Access: case studies for rare diseases and COVID-19.

• Authors : Tuerkova A; Department of Pharmaceutical Chemistry, Division of Drug Design and Medicinal Chemistry, University of Vienna, Althanstraße 14, 1090 Vienna, Austria.; Zdrazil B

• Source: Journal of cheminformatics [J Cheminform] 2020 Nov 25; Vol. 12, pp. 71. Date of Electronic Publication: 2020 Nov 25 (Print Publication: 2020).Publisher: BioMed Central Country of Publication: England NLM ID: 101516718 Publication Model: eCollection Cited Medium: Print ISSN: 1758-2946

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COVER: conformational oversampling as data augmentation for molecules.

• Authors : Hemmerich J; Department of Pharmaceutical Chemistry, University of Vienna, Althanstr 14, Vienna, Austria.; Asilar E

• Source: Journal of cheminformatics [J Cheminform] 2020 Mar 18; Vol. 12 (1), pp. 18. Date of Electronic Publication: 2020 Mar 18.Publisher: BioMed Central Country of Publication: England NLM ID: 101516718 Publication Model: Electronic Cited Medium: Print ISSN: 1758-2946

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Predictive classification models and targets identification for betulin derivatives as Leishmania donovani inhibitors.

• Authors : Zhang Y; Centre for Drug Research, Division of Pharmaceutical Biosciences, University of Helsinki, Viikinkaari 5E, P.O. Box 56, 00790, Helsinki, Finland.; Faculty of Pharmacy, Division of Pharmaceutical Chemistry and Technology, University of Helsinki, Viikinkaari 5E, P.O. Box 56, 00790, Helsinki, Finland.

• Source: Journal of cheminformatics [J Cheminform] 2018 Aug 17; Vol. 10 (1), pp. 40. Date of Electronic Publication: 2018 Aug 17.Publisher: BioMed Central Country of Publication: England NLM ID: 101516718 Publication Model: Electronic Cited Medium: Print ISSN: 1758-2946

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Efficiency of different measures for defining the applicability domain of classification models.

• Authors : Klingspohn W; Institute of Medicinal and Pharmaceutical Chemistry, University of Technology Braunschweig, Beethovenstrasse 55, 38106, Brunswick, Germany.; Mathea M

• Source: Journal of cheminformatics [J Cheminform] 2017 Aug 03; Vol. 9 (1), pp. 44. Date of Electronic Publication: 2017 Aug 03.Publisher: BioMed Central Country of Publication: England NLM ID: 101516718 Publication Model: Electronic Cited Medium: Print ISSN: 1758-2946

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