المؤلفون: Ana Yisel Caballero Alfonso, Chayawan Chayawan, Domenico Gadaleta, Alessandra Roncaglioni, Emilio Benfenati

المصدر: Molecules, Vol 28, Iss 4, p 1832 (2023)

مصطلحات موضوعية: read-across, workflow, integrated similarity, case study, human aromatase, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/28/4/1832; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/327a3717e66347cc9ed87f60cdb1ca91

المؤلفون: Liadys Mora Lagares, Nikola Minovski, Ana Yisel Caballero Alfonso, Emilio Benfenati, Sara Wellens, Maxime Culot, Fabien Gosselet, Marjana Novič

المصدر: International Journal of Molecular Sciences, Vol 21, Iss 11, p 4058 (2020)

مصطلحات موضوعية: P-glycoprotein, molecular docking, protein homology modeling, caco-2 pump out assay, Biology (General), QH301-705.5, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1422-0067/21/11/4058; https://doaj.org/toc/1661-6596; https://doaj.org/toc/1422-0067

URL الوصول: https://doaj.org/article/8c822d44ecea4c16a33b3c76eb2a2c6f

المؤلفون: null Chayawan, Gianluca Selvestrel, Diego Baderna, Cosimo Toma, Ana Yisel Caballero Alfonso, Alessio Gamba, Emilio Benfenati

المصدر: Toxicology. 468

مصطلحات موضوعية: Dermatitis, Allergic Contact, Linear Models, Humans, Quantitative Structure-Activity Relationship, Allergens, Toxicology, Skin

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b353e65f17fff3c1cd31a7d9004997a3
https://pubmed.ncbi.nlm.nih.gov/35093427

المؤلفون: Yunierkis Pérez-Castillo, M. Natália D. S. Cordeiro, Ana Yisel Caballero-Alfonso, Fernanda Borges, Emilio Benfenati, Eduardo Tejera, Vinicio Armijos-Jaramillo, Maykel Cruz-Monteagudo

المصدر: Current Topics in Medicinal Chemistry

مصطلحات موضوعية: Quantitative structure–activity relationship, Majority rule, Computer science, Quantitative Structure-Activity Relationship, Machine learning, computer.software_genre, 01 natural sciences, Antimalarials, 03 medical and health sciences, Drug Discovery, Animals, Humans, Selection (genetic algorithm), 030304 developmental biology, 0303 health sciences, Virtual screening, Computational model, Ensemble forecasting, Data curation, business.industry, General Medicine, 3. Good health, 0104 chemical sciences, 010404 medicinal & biomolecular chemistry, Identification (information), Models, Chemical, Artificial intelligence, business, computer, Algorithms

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a68cde870192d55bc056e36bcd0ab9d2
https://doi.org/10.2174/1568026619666190510100313

المؤلفون: Ana Yisel Caballero Alfonso, Cosimo Toma, Chayawan Chayawan, Emilio Benfenati

المصدر: Molecules, Vol 25, Iss 3, p 739 (2020)
Molecules
Volume 25
Issue 3

مصطلحات موضوعية: Azoles, Pharmaceutical Science, Endocrine Disruptors, 01 natural sciences, Analytical Chemistry, chemistry.chemical_compound, Drug Discovery, Aromatase, agonist, HOMO/LUMO, Cytochrome P-450 Enzyme Inducers, chemistry.chemical_classification, biology, Aromatase Inhibitors, Chemistry, stereochemistry, Stereoisomerism, 3. Good health, Chemistry (miscellaneous), quantum-mechanical descriptors, Thermodynamics, Molecular Medicine, aromatase cyp19a1 enzyme, hormones, hormone substitutes, and hormone antagonists, Protein Binding, Agonist, Stereochemistry, medicine.drug_class, Static Electricity, Electrons, Estrone, Heme, Article, lcsh:QD241-441, Structure-Activity Relationship, lcsh:Organic chemistry, medicine, Humans, Structure–activity relationship, Physical and Theoretical Chemistry, Models, Statistical, 010405 organic chemistry, Organic Chemistry, Antagonist, antagonist, 0104 chemical sciences, 010404 medicinal & biomolecular chemistry, Models, Chemical, biology.protein, Quantum Theory, Azole, Diazole

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::348174e210efc2f88512f396f0fd1e8e
https://doi.org/10.3390/molecules25030739

المؤلفون: Ana Yisel Caballero Alfonso, Fabien Gosselet, Maxime Culot, Sara Wellens, Emilio Benfenati, Liadys Mora Lagares, Nikola Minovski, Marjana Novič

المساهمون: Jozef Stefan International Postgraduate School [Ljubljana, Slovenia], Laboratoire de la Barrière Hémato-Encéphalique (LBHE), Université d'Artois (UA)

المصدر: International Journal of Molecular Sciences
Volume 21
Issue 11
International Journal of Molecular Sciences, MDPI, 2020, 21 (11), pp.4058. ⟨10.3390/ijms21114058⟩
International Journal of Molecular Sciences, Vol 21, Iss 4058, p 4058 (2020)

مصطلحات موضوعية: 0301 basic medicine, Protein Conformation, [SDV]Life Sciences [q-bio], Protein Data Bank (RCSB PDB), Ligands, 01 natural sciences, lcsh:Chemistry, Drug Discovery, lcsh:QH301-705.5, Spectroscopy, Density Functional Theory, P-glycoprotein, biology, Chemistry, General Medicine, Ligand (biochemistry), 3. Good health, Computer Science Applications, Molecular Docking Simulation, caco-2 pump out assay, protein homology modeling, Efflux, Protein Binding, In silico, Antineoplastic Agents, Computational biology, Molecular Dynamics Simulation, Catalysis, Article, Inorganic Chemistry, 03 medical and health sciences, Structure-Activity Relationship, Animals, Homology modeling, ATP Binding Cassette Transporter, Subfamily B, Member 1, Physical and Theoretical Chemistry, Binding site, Molecular Biology, Binding Sites, 010405 organic chemistry, Organic Chemistry, Reproducibility of Results, Hydrogen Bonding, molecular docking, 0104 chemical sciences, 030104 developmental biology, lcsh:Biology (General), lcsh:QD1-999, Docking (molecular), biology.protein

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2ad0c8895b937d8d34ab83a4241c1d8f