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PhD Thesis - Systems Pharmacology

​Carrascosa MC. Next generation of informatics tools for big data analytics in drug discovery. Universitat Pompeu Fabra. March, 20th 2018. Thesis Director: Mestres J.

2018

Original articles in indexed journals - Integrative Biomedical Informatics - Systems Pharmacology - PharmacoInformatics

Sanz F, Pognan F, Steger-Hartmann T, Díaz C, Cases M, Pastor M, Marc P, Wichard J, Briggs K, Watson D, Kleinöder T, Yang C, Amberg A, Beaumont M, Brookes A, Brunak S, Cronin MTD, Ecker GF, Escher S, Greene N, Guzmán A, Hersey A, Jacques P, Lammens L, Mestres J, Muster W, Northeved H, Pinches M, Saiz J, Sajot N, Valencia A, van der Lei J, Vermeulen NPE, Vock E, Wolber G, Zamora I. Legacy data sharing to improve drug safety assessment: the eTOX project. Nature Reviews Drug Discovery, 2017; 16(12): 811-812 . PMID: 29026211 . DOI: 10.1038/nrd.2017.177.

2017

Original articles in indexed journals - Systems Pharmacology

Sultana J, Calabró M, Garcia-Serna R, Ferrajolo C, Crisafulli C, Mestres J, Trifirò' G. Biological substantiation of antipsychotic-associated pneumonia: Systematic literature review and computational analyses. PLoS ONE, 2017; 12(10): e0187034 . PMID: 29077727 .

2017

Original articles in indexed journals - Systems Pharmacology

Concu R, Kleandrova VV, Speck-Planche A, Cordeiro MNDS. Probing the Toxicity of Nanoparticles: a Unified In Silico Machine Learning Model based on Perturbation Theory. Nanotoxicology 2017; 11(7): 891-906 . PMID: 10.1080/17435390.2017.1379567 . DOI: 28937298.

2017

Original articles in indexed journals - Systems Pharmacology

Speck-Planche A1, Cordeiro MNDS. Fragment-based in silico modeling of multi-target inhibitors against breast cancer-related proteins. Mol Divers, 2017; 21(3): 511-523 . PMID: 28194627 . DOI: 10.1007/s11030-017-9731-1.

2017

Original articles in indexed journals - Systems Pharmacology

Speck-Planche A, Cordeiro MNDS. Erratum to: Fragment-based in silico modeling of multi-target inhibitors against breast cancer-related proteins. Mol Divers, 2017; 21(3):525 . PMID: 28766255 . DOI: 10.1007/s11030-017-9766-3.

2017

Original articles in indexed journals - Systems Pharmacology

Speck-Planche A, Cordeiro MNDS. Speeding up Early Drug Discovery in Antiviral Research: a Fragment Based In Silico Approach for the Design of Virtual Anti-Hepatitis C Leads. ACS Comb Sci 2017; 19(8): 501-512 . PMID: 28437091 . DOI: 10.1021/acscombsci.7b00039.

2017

Book chapters - Systems Pharmacology

Antolín AA, Mestres J. The polypharmacology gap between chemical biology and drug discovery. In Computational Tools for Chemical Biology. S. Martín-Santamaría (Ed.), Royal Society of Chemistry: London, 2017, Vol. 3, pp. 349-370

2017

Original articles in indexed journals - Systems Pharmacology

Saadeh HA, Khasawneh MA, Samadi A, El-Haty IA, Satala G, Bojarski AJ, Ismaili L, Bautista-Aguilera OM, Yanez M, Mestres J, Marco-Contelles J. Design, Synthesis and Biological Evaluation of Potent Antioxidant 1-(2,5-Dimethoxybenzyl)-4-arylpiperazines and N-Azolyl Substituted 2-(4-Arylpiperazin-1-yl). CHEMISTRYSELECT, 2017; 2 (13): 3854-3859 . PMID: . DOI: 10.1002/slct.201700397.

2017

Original articles in indexed journals - Systems Pharmacology

Kumar R, Yadav N, Lavilla R, Blasi D, Quintana J, Brea JM, Loza MI, Mestres J, Bhandari M, Arora R, Kakkar R, Prasad AK. Synthesis, pharmacological evaluation and molecular docking of pyranopyrazole-linked 1,4-dihydropyridines as potent positive inotropes. Mol Divers, 2017 . PMID: 28444482 . DOI: 10.1007/s11030-017-9738-7.

2017



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