Original articles in indexed journals - Systems Pharmacology - Computational Science

Ferruz N, Harvey M, Mestres J, de Fabritiis G. Insights from Fragment Hit Binding Assays by Molecular Simulations. J Chem Inf Model, 2015; 55 (10): 2200-2205 . PMID: 26376295 . DOI: 10.1021/acs.jcim.5b00453 OCT 2015.

2015

Original articles in indexed journals - Systems Pharmacology

Garcia-Serna R, Vidal D, Remez N, Mestres J. Large Scale Predictive Drug Safety: From Structural Alerts to Biological Mechanisms. Chem Res Toxicol, 2015; 28 (10): 1875-1887 . PMID: 26360911 . DOI: 10.1021/ acs.chemrestox. 5b00260.

2015

Original articles in indexed journals - Systems Pharmacology

Rubio-Perez C, Tamborero D, Schroeder MP, Antolin A, Deu-Pons J, Perez-Llamas C, Mestres J, Gonzalez-Perez A, Lopez-Bigas N. In Silico Prescription of Anticancer Drugs to Cohorts of 28 Tumor Types Reveals Targeting Opportunities. Cancer Cell, 2015; 27; 3: 319-321 . PMID: 25759023 . DOI: 10.1016/j.ccell.2015.02.007.

2015

Original articles in indexed journals - Systems Pharmacology

Baumann K, Ecker GF, Mestres J, Schneider G. Systems Approaches and Big Data in Molecular Informatics. Mol Inf, 34 (1): 2-2 DOI: 10.1002/minf.201580131 JAN 2015.

2015

Original articles in indexed journals - Systems Pharmacology

Antolin A, Mestres J. Distant Polypharmacology among MLP Chemical Probes. ACS Chem Biol, 2014;10 (2): 395-400
. PMID: 25365788 . DOI: 10.1021/cb500393m.

2014

Original articles in indexed journals - Systems Pharmacology

Schmidt F, Amberg A, Mulliner D, Stolte M, Matter H, Hessler G, Dietrich A, Remez N, Vidal D, Mestres J, Czich A. Computational prediction of off-target related safety liabilities of molecules: Cardiotoxicity, hepatotoxicity and reproductive toxicity. Toxicol Let, 229 S164-S164; S DOI: 10.1016/j.toxlet.2014.06.564 SEP 10 2014.

2014

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

Horvath D, Lisurek M, Rupp B, Kühne R, Specker E, von Kries J, Rognan D, Andersson CD, Almqvist F, Elofsson M, Enqvist PA, Gustavsson AL, Remez N, Mestres J, Marcou G, Varnek A, Hibert M, Quintana J, Frank R. Design of a General-Purpose European Compound Screening Library for EU-OPENSCREEN. ChemMedChem, 2014; 9 (10):2309-2326. PMID: 25044981 . DOI: 10.1002/cmdc.201402126.

2014

Original articles in indexed journals - Systems Pharmacology

Antolín AA, Mestres J. Linking off-target kinase pharmacology to the differential cellular effects observed among PARP inhibitors. Oncotarget, 2014; 5 (10): 3023- 3028 . PMID: 24632590 . DOI: 10.18632/oncotarget.1814.

2014

Original articles in indexed journals - Systems Pharmacology

Spitzmüller A, Mestres J. Identification of host interactions for phenotypic antimalarial hits. J Cheminformatics, 2014; 6(Suppl 1):O12 . PMID: 24765110 .

2014

Original articles in indexed journals - Systems Pharmacology

Garcia-Reyero N, Escalon BL, Prats E, K Stanley J, Thienpont B, Melby NL, Barón E, Eljarrat E, Barceló D, Mestres J, Babin PJ, Perkins EJ, Raldúa D. Effects of BDE-209 contaminated sediments on zebrafish development and potential implications to human health. Environ Int. 2013 Dec 5;63C:216-223. PMID: 24317228 . DOI: 10.1016/j.envint.2013.11.012.

2013