Wednesday, September 20, 2017

2017


H. A. Saadeh, M. A. Khasawneh, A. Samadi, I. A. El-Haty, G. Satała, A. J. Bojarski, L. Ismaili, O. M. Bautista-Aguilera, M. Yañez, J. Mestres, J. Marco-Contelles (2017). Design, Synthesis and Biological Evaluation of Potent Antioxidant 1-(2,5-Dimethoxybenzyl)-4-Arylpiperazines and N-Azolyl Substituted 2-(4-Arylpiperazin-1-yl) Acetamides. Chemistry Select, in press.

 

Rakesh Kumar, Neha Yadav, Rodolfo Lavillla, Daniel Blasi, Jordi Quintana, José Manuel Brea, María Isabel Loza, Jordi Mestres, Mamta Bhandari, Ritu Arora, Rita Kakkar, Ashok Kumar Prasad (2017). Synthesis, pharmacological evaluation and molecular docking of pyranopyrazole linked 1,4-dihydropyridines as potent positive inotropes. Molecular Diversity, in press.

 

J. M. Anto, J. Bousquet, M. Akdis, C. Auffray, T. Keil, I. Momas, D. S. Postma, R. Valenta, M. Wickman, A. Cambon-Thomsen, T. Haahtela, B. N. Lambrecht, K. C. Lodrup Carlsen, G. H. Koppelman, J. Sunyer, T. Zuberbier, I. Annesi-Maesano, A. Arno, C. Bindslev-Jensen, G. De Carlo, F. Forastiere, J. Heinrich, M. L. Kowalski, D. Maier, E. Melén, H. A. Smit, M. Standl, J. Wright, A. Asarnoj, M. Benet, N. Ballardini, J. Garcia-Aymerich, U. Gehring, S. Guerra, C. Hohmann, I. Kull, C. Lupinek, M. Pinart, I. Skrindo, M. Westman, D. Smagghe, C. Akdis, N. Andersson, C. Bachert, S. Ballereau, F. Ballester, X. Basagana, A. Bedbrook, A. Bergstrom, A. von Berg, B. Brunekreef, E. Burte, K.-H. Carlsen, L. Chatzi, J. M. Coquet, M. Curin, P. Demoly, E. Eller, M. P. Fantini, L. von Hertzen, V. Hovland, B. Jacquemin, J. Just, T. Keller, R. Kiss, M. Kogevinas, S. Koletzko, S. Lau, I. Lehmann, N. Lemonnier, M. Mäkelä, J. Mestres, P. Mowinckel, R. Nadif, M. C. Nawijn, J. Pellet, I. Pin, D. Porta, F. Rancière, E. Rial-Sebbag, Y. Saeys, M. J. Schuijs, V. Siroux, C. G. Tischer, M. Torrent, R. Varraso, K. Wenzel, C.-J. Xu (2017) Mechanisms of the Development of Allergy (MeDALL): Introducing novel concepts in allergy phenotypes. The Journal of Allergy and Clinical Immunology 139(2):388–399.

 

2016


J. Bousquet, J. M. Anto, M. Akdis, C. Auffray, T. Keil, I. Momas, D. s. Postma, R. Valenta, M. Wickman, A. Cambon-Thomsen, T. Haahtela, B. N. Lambrecht, K. C. Lodrup Carlsen, G. H. Koppelman, J. Sunyer, T. Zuberbier, I. Annesi-Maesano, A. Arno, C. Bindslev-Jensen, G. De Carlo, F. Forastiere, J. Heinrich, M. L. Kowalski, D. Maier, E. Melén, S. Palkonen, H. A. Smit, M. Standl, J. Wright, A. Asarnoj, M. Benet, N. Ballardini, J. Garcia-Aymerich, U. Gehring, S. Guerra, C. Hohman, I. Kull, C. Lupinek, M. Pinart, I. Skrindo, M. Westman, D. Smagghe, C. Akdis, R. Albang, V. Anastasova, N. Anderson, C. Bachert, S. Ballereau, F. Ballester, X. Basagana, A. Bedbrook, A. Bergstrom, A. von Berg, B. Brunekreef, E. Burte, K. H. Carlsen, L. Chatzi, J. M. Coquet, M. Curin, P. Demoly, E. Eller, M. P. Fantini, B. Gerhard, H. Hammad, L. von Hertzen, V. Hovland, B. Jacquemin, J. Just, T. Keller, M. Kerkhof, R. Kiss, M. Kogevinas, S. Koletzko, S. Lau, I. Lehmann, N. Lemonnier, R. McEachan, M. Mäkelä, J. Mestres, E. Minina, P. Mowinckel, R. Nadif, M. Nawijn, S. Oddie, J. Pellet, I. Pin, D. Porta, F. Rancière, A. Rial-Sebbag, Y. Saeys, M. J. Schuijs, V. Siroux, C. G. Tischer, M. Torrent, R. Varraso, J. De Vocht, K. Wenger, S. Wieser, C. Xu (2016) Paving the way of systems biology and precision medicine in allergic diseases: the MeDALL success story. Allergy 71(11):1513–1525.

 

Albert A. Antolin, Paul Workman, Jordi Mestres and Bissan Al-Lazikani (2016) Polypharmacology in Precision Oncology: Current Applications and Future Prospects. Current Pharmaceutical Design 22:1–1.

 

W. C. Van Voorhis, J. H. Adams, R. Adelfio, V. Ahyong, M. H. Akabas, P. Alano, A. Alday, Y. Alemán Resto, A. Alsibaee, A. Alzualde, K. T. Andrews, S. V. Avery, V. M. Avery, L. Ayong, M. Baker, S. Baker, C. Ben Mamoun, S. Bhatia, Q. Bickle, L. Bounaadja, T. Bowling, J. Bosch, L. E. Boucher, F. F. Boyom, J. Brea, M. Brennan, A. Burton, C. R. Caffrey, G. Camarda, M. Carrasquilla, D. Carter, M. Belen Cassera, K. Chih-Chien Cheng, W. Chindaudomsate, A. Chubb, B. L. Colon, D. D. Colón-López, Y. Corbett, G. J. Crowther, N. Cowan, S. D’Alessandro, N. Le Dang, M. Delves, J. L. DeRisi, A. Y. Du, S. Duffy, S. Abd El-Salam El-Sayed, M. T. Ferdig, J. A. Fernández Robledo, D. A. Fidock, I. Florent, P. V. T. Fokou, A. Galstian, F. J. Gamo, S. Gokool, B. Gold, T. Golub, G. M. Goldgof, R. Guha, W. A. Guiguemde, N. Gural, R. K. Guy, M. A. E. Hansen, K. K. Hanson, A. Hemphill, R. Hooft van Huijsduijnen, T. Horii, P. Horrocks, T. B. Hughes, C. Huston, I. Igarashi, K. Ingram-Sieber, M. A. Itoe, A. Jadhav, A. Naranuntarat Jensen, L. T. Jensen, R. H. Y. Jiang, A. Kaiser, J. Keiser, T. Ketas, S. Kicka, S. Kim, K. Kirk, V. P. Kumar, D. E. Kyle, M. J. Lafuente, S. Landfear, N. Lee, S. Lee, A. M. Lehane, F. Li, D. Little, L. Liu, M. Llinás, M. I. Loza, A. Lubar, L. Lucantoni, I. Lucet, L. Maes, D. Mancama, N. R. Mansour, S. March, S. McGowan, I. Medina Vera, S. Meister, L. Mercer, J. Mestres, A. N. Mfopa, R. N. Misra, S. Moon, J. P. Moore, F. Morais Rodrigues da Costa, J. Müller, A. Muriana, S. Nakazawa Hewitt, B. Nare, C. Nathan, N. Narraidoo, S. Nawaratna, K. K. Ojo, D. Ortiz, G. Panic, G. Papadatos, S. Parapini, K. Patra, N. Pham, S. Prats, D. M. Plouffe, S.-A. Poulsen, A. Pradhan, C. Quevedo, R. J. Quinn, C. A. Rice, M. Abdo Rizk, A. Ruecker, R. St Onge, R. Salgado Ferreira, J. Samra, N. G. Robinett, U. Schlecht, M. Schmitt, F. Silva Villela, F. Silvestrini, R. Sinden, D. A. Smith, T. Soldati, A. Spitzmüller, S. M. Stamm, D. J. Sullivan, W. Sullivan, S. Suresh, B. M. Suzuki, Y. Suzuki, S. J. Swamidass, D. Taramelli, L. R. Y. Tchokouaha, A. Theron, D. Thomas, K. F. Tonissen, S. Townson, A. K. Tripathi, V. Trofimov, K. O. Udenze, I. Ullah, C. Vallieres, E. Vigil, J. M. Vinetz, P. Voong Vinh, H. Vu, N.-A. Watanabe, K. Weatherby, P. M. White, A. F. Wilks, E. A. Winzeler, E. Wojcik, M. Wree, W. Wu, N. Yokoyama, P. H. A. Zollo, N. Abla, B. Blasco, J. Burrows, B. Laleu, D. Leroy, T. Spangenberg, T. Wells, P. A. Willis (2016) Open Source Drug Discovery with the Malaria Box Compound Collection for Neglected Diseases and Beyond. PLoS pathogens 12(7):e1005763.

 

N. Remez, R. Garcia-Serna, D. Vidal, J. Mestres (2016) The In Vitro Pharmacological Profile of Drugs as a Proxy Indicator of Potential In Vivo Organ Toxicities. Chemical Research in Toxicology. 29(4):637–648.

 

2015


N. Ferruz, M. Harvey, J. Mestres, G. De Fabritiis (2015) Insights from Fragment Hit Binding Assays by Molecular Simulations. Journal of Chemical Information and Modeling 55(10):2200–2205.

 

R. Garcia-Serna, D. Vidal, N. Remez, J. Mestres (2015) Large Scale Predictive Drug Safety: From Structural Alerts to Biological Mechanisms. Chemical Research in Toxicology 28(10):1875–1887.

 

C. Rubio-Perez, D. Tamborero, M. P. Schroeder, A. A. Antolín, J. Deu-Pons, C. Perez-Llamas, J. Mestres, A. Gonzalez-Perez, N. Lopez-Bigas (2015) In silico prescription of anticancer drugs to cohorts of 28 tumor types reveals targeting opportunities. Cancer Cell 27(3):382–396.

 

A. A. Antolín, J. Mestres (2015) Distant polypharmacology among MLP chemical probes. ACS Chemical Biology 10(2):395–400. (Journal cover of Volume 10, Issue 2; February 20, 2015).

 

2014


N. Fokialakis, A. Termentzi, L. Skaltsounis, J. Ouazzani, O. Genilloud, J. Renault, L. Panaitescu, J. Mestres, A. Rannou, A. Guilleret, J. Muñoz Montaño (2014) Exploitation of microbial biodiversity for the discovery and development of novel cosmeceutical agents – The “MICROSMETICS” project. Planta Medica 80(16):P1N13.

 

A. Spitzmüller, J. Mestres (2014) Identification of host interactions for phenotypic antimalarial hits. Journal of Cheminformatics 6:O12.

 

D. Horvath, M. Lisurek, B. Rupp, R. Kühne, E. Specker, J. von Kries, D. Rognan, C. D. Andersson, F. Almqvist, M. Elofsson, P.-A. Enqvist, A.-L. Gustavsson, N. Remez, J. Mestres, G. Marcou, A. Varnek, M. Hibert, J. Quintana, R. Frank (2014) Design of a general-purpose European compound screening library for EU-OPENSCREEN. ChemMedChem 9(10):2309–2326.

 

F. Schmidt, A. Amberg, D. Mulliner, M. Stolte, H. Matter, G. Hessler, A. Dietrich, N. Remez, D. Vidal, J. Mestres, A. Czich (2014) Computational prediction of off-target related safety liabilities of molecules: Cardiotoxicity, hepatotoxicity and reproductive toxicity. Toxicology Letters 229, Supplement:S164.

 

A. A. Antolín, J. Mestres (2014) Linking off-target kinase pharmacology to the differential cellular effects observed among PARP inhibitors. Oncotarget 5(10):3023–3028.

 

N. Garcia-Reyero, B. L. Escalon, E. Prats, J. K. Stanley, B. Thienpont, N. L. Melby, E. Barón, E. Eljarrat, D. Barceló, J. Mestres, P. J. Babin, E. J. Perkins, D. Raldúa (2014) Effects of BDE-209 contaminated sediments on zebrafish development and potential implications to human health. Environment International63:216–223.

 

A. A. Antolín, J. Mestres (2014) The Impact of Distant Polypharmacology in the Chemical Biology of PARPs. Concepts and Case Studies in Chemical Biology, eds Waldmann H, Janning P (Wiley-VCH Verlag GmbH & Co. KGaA), pages 309–322.

 

2013


P. Lopes, T. Nunes, D. Campos, L. I. Furlong, A. Bauer-Mehren, F. Sanz, M. C. Carrascosa, J. Mestres, J. Kors, B. Singh, E. van Mulligen, J. Van der Lei, G. Diallo, P. Avillach, E. Ahlberg, S. Boyer, C. Diaz, J. L. Oliveira (2013) Gathering and Exploring Scientific Knowledge in Pharmacovigilance. PLoS ONE 8(12):e83016.

 

A. Spitzmüller, J. Mestres (2013) Prediction of the P. falciparum Target Space Relevant to Malaria Drug Discovery. PLoS Computational Biology 9(10):e1003257.

 

X. Jalencas, J. Mestres (2013) Identification of Similar Binding Sites to Detect Distant Polypharmacology. Molecular Informatics 32(11-12):976–990.

 

A. A. Antolin, A. Carotti, R. Nuti, A. Hakkaya, E. Camaioni, J. Mestres, R. Pellicciari, A. Macchiarulo (2013) Exploring the effect of PARP-1 flexibility in docking studies. Journal of Molecular Graphics & Modelling 45:192–201.

 

P. M. Coloma, M. J. Schuemie, G. Trifirò, L. Furlong, E. van Mulligen, A. Bauer-Mehren, P. Avillach, J. Kors, F. Sanz, J. Mestres, J. L. Oliveira, S. Boyer, E. A. Helgee, M. Molokhia, J. Matthews, D. Prieto-Merino, R. Gini, R. Herings, G. Mazzaglia, G. Picelli, L. Scotti, L. Pedersen, J. van der Lei, M. Sturkenboom, EU-ADR consortium (2013) Drug-induced acute myocardial infarction: identifying “prime suspects” from electronic healthcare records-based surveillance system. PloS One 8(8):e72148.

 

K. Azzaoui, E. Jacoby, S. Senger, E. C. Rodríguez, M. Loza, B. Zdrazil, M. Pinto, A. J. Williams, V. de la Torre, J. Mestres, M. Pastor, O. Taboureau, M. Rarey, C. Chichester, S. Pettifer, N. Blomberg, L. Harland, B. Williams-Jones, G. F. Ecker (2013) Scientific competency questions as the basis for semantically enriched open pharmacological space development. Drug Discovery Today 18(17-18):843–852.

 

J. L. Oliveira, P. Lopes, T. Nunes, D. Campos, S. Boyer, E. Ahlberg, E. M. van Mulligen, J. A. Kors, B. Singh, L. I. Furlong, F. Sanz, A. Bauer-Mehren, M. C. Carrascosa, J. Mestres, P. Avillach, G. Diallo, C. Díaz Acedo, J. van der Lei (2013) The EU-ADR Web Platform: delivering advanced pharmacovigilance tools. Pharmacoepidemiology and Drug Safety 22(5):459–467.

 

X. Jalencas, J. Mestres (2013) Chemoisosterism in the Proteome. Journal of Chemical Information and Modeling 53(2):279–292.

 

X. Jalencas, J. Mestres (2013) On the origins of drug polypharmacology. MedChemComm 4(1):80–87.

 

2012


A. A. Antolín, X. Jalencas, J. Yélamos, J. Mestres (2012) Identification of Pim Kinases as Novel Targets for PJ34 with Confounding Effects in PARP Biology. ACS Chemical Biology 7(12):1962–1967.

 

M. C. Serra, O. Rey, Y. Harrak, A. Llebaria, D. Vidal, J. Mestres, H. Yu, L. Chen, Z. Li, L. Fan (2013) Indole derivatives and their use as antibiotics. Priority Application: 12382097.9-2101, 09-05-2012. Omnia Molecular SL.

 

M. Montolio, E. Gregori-Puigjané, D. Pineda, J. Mestres, P. Navarro (2012) Identification of Small Molecule Inhibitors of Amyloid β-Induced Neuronal Apoptosis Acting through the Imidazoline I2 Receptor. Journal of Medicinal Chemistry 55(22):9838–9846.

 

M. C. Carrascosa, O. L. Massaguer, J. Mestres (2012) PharmaTrek: A Semantic Web Explorer for Open Innovation in Multitarget Drug Discovery. Molecular Informatics 31(8):537–541.

 

T. I. Oprea, J. Mestres (2012) Drug repurposing: far beyond new targets for old drugs. The AAPS Journal 14(4):759–763.

 

F. Areias, M. Costa, M. Castro, J. Brea, E. Gregori-Puigjané, M. F. Proença, J. Mestres, M. I. Loza (2012) New chromene scaffolds for adenosine A(2A) receptors: synthesis, pharmacology and structure-activity relationships. European Journal of Medicinal Chemistry 54:303–310.

 

J. Diez, J. P. Martinez, J. Mestres, F. Sasse, R. Frank, A. Meyerhans (2012) Myxobacteria: natural pharmaceutical factories. Microbial Cell Factories 11(1):52.

 

B. Flachner, Z. Lörincz, A. Carotti, O. Nicolotti, P. Kuchipudi, N. Remez, F. Sanz, J. Tóvári, M. J. Szabó, B. Bertók, S. Cseh, J. Mestres, G. Dormán (2012) A Chemocentric Approach to the Identification of Cancer Targets. PLoS ONE 7(4):e35582.

 

A. Bauer-Mehren, E. M. van Mullingen, P. Avillach, M. C. Carrascosa, R. Garcia-Serna, J. Piñero, B. Singh, P. Lopes, J. L. Oliveira, G. Diallo, E. Ahlberg Helgee, S. Boyer, J. Mestres, F. Sanz, J. A. Kors, L. I. Furlong (2012) Automatic Filtering and Substantiation of Drug Safety Signals. PLoS Computational Biology 8(4):e1002457.

 

E. Gallastegui, B. Marshall, D. Vidal, G. Sanchez-Duffhues, J. A. Collado, C. Alvarez-Fernández, N. Luque, J.-M. Terme, J. M. Gatell, S. Sánchez-Palomino, E. Muñoz, J. Mestres, E. Verdin, A. Jordan (2012) Combination of Biological Screening in a Cellular Model of Viral Latency and Virtual Screening Identifies Novel Compounds That Reactivate HIV-1. Journal of Virology 86(7):3795–3808.

 

A. A. Antolín, J. Mestres (2012) Knowledge Base for Nuclear Receptor Drug Discovery. Therapeutic Targets, eds Botana LM, Loza M (John Wiley & Sons, Inc.), pages 309–326.

 

2011


A. Nonell-Canals, J. Mestres (2011) In Silico Target Profiling of One Billion Molecules. Molecular Informatics 30(5):405–409.

 

A. Jordan, E. Gallastegui, J. Mestres, D. Vidal, E. Verdin, E. Muñoz (2011) Identificación de nuevos compuestos químicos que reactivan el VIH latente. Priority Application: P201132018, 15-12-2011. Centro Superior de Investigaciones Científicas.

 

J. Mestres, S. D. Bryant, I. Zamora, J. Gasteiger (2011) Shaping the future of safer innovative drugs in Europe. Nature Biotechnology 29(9):789–790.

 

J. Mestres, S. A. Seifert, T. I. Oprea (2011) Linking Pharmacology to Clinical Reports: Cyclobenzaprine and Its Possible Association With Serotonin Syndrome. Clinical Pharmacology & Therapeutics 90(5):662–665. .

 

C. Moneriz, J. Mestres, J. M. Bautista, A. Diez, A. Puyet (2011) Multi-targeted activity of maslinic acid as an antimalarial natural compound. The FEBS Journal 278(16):2951–2961.

 

J. Mestres (2011) Annotation and classification of biological space in chemogenomics. Chemogenomics and Chemical Genetics, eds E. Marechal, S. Roy, L. Lafanechère (Springer Berlin Heidelberg), pages 185–195.

 

E. Gregori-Puigjané, R. Garriga-Sust, J. Mestres (2011) Indexing molecules with chemical graph identifiers. Journal of Computational Chemistry 32(12):2638–2646.

 

P. Ray, J. Wright, J. Adam, J. Bennett, S. Boucharens, D. Black, A. Cook, A. R. Brown, O. Epemolu, D. Fletcher, A. Haunso, M. Huggett, P. Jones, S. Laats, A. Lyons, J. Mestres, J. de Man, R. Morphy, Z. Rankovic, B. Sherborne, L. Sherry, N. van Straten, P. Westwood, G. Z. R. Zaman (2011) Fragment-based discovery of 6-substituted isoquinolin-1-amine based ROCK-I inhibitors. Bioorganic & Medicinal Chemistry Letters 21(1):97–101.

 

J. Bousquet, J. Anto, C. Auffray, M. Akdis, A. Cambon-Thomsen, T. Keil, T. Haahtela, B. N. Lambrecht, D. S. Postma, J. Sunyer, R. Valenta, C. A. Akdis, I. Annesi-Maesano, A. Arno, C. Bachert, F. Ballester, X. Basagana, U. Baumgartner, C. Bindslev-Jensen, B. Brunekreef, K. H. Carlsen, L. Chatzi, R. Crameri, E. Eveno, F. Forastiere, J. Garcia-Aymerich, S. Guerra, H. Hammad, J. Heinrich, D. Hirsch, B. Jacquemin, F. Kauffmann, M. Kerkhof, M. Kogevinas, G. H. Koppelman, M. L. Kowalski, S. Lau, K. C. Lodrup-Carlsen, M. Lopez-Botet, J. Lotvall, C. Lupinek, D. Maier, M. J. Makela, F. D. Martinez, J. Mestres, I. Momas, M. C. Nawijn, A. Neubauer, S. Oddie, S. Palkonen, I. Pin, C. Pison, F. Rancé, S. Reitamo, E. Rial-Sebbag, M. Salapatas, V. Siroux, D. Smagghe, M. Torrent, E. Toskala, P. van Cauwenberge, A. J. M. van Oosterhout, R. Varraso, L. von Hertzen, M. Wickman, C. Wijmenga, M. Worm, J. Wright, T. Zuberbier (2011) MeDALL (Mechanisms of the Development of ALLergy): an integrated approach from phenotypes to systems medicine. Allergy 66(5):596–604.

 

R. Garcia-Serna, J. Mestres (2011) Chemical probes for biological systems. Drug Discovery Today 16(3-4):99–106.

 

F. Briansó, M. C. Carrascosa, T. I. Oprea, J. Mestres (2011) Cross-Pharmacology Analysis of G Protein-Coupled Receptors. Current Topics in Medicinal Chemistry 11(15):1956–1963.

 

D. Vidal, R. Garcia-Serna, J. Mestres (2011) Ligand-based approaches to in silico pharmacology. Methods in Molecular Biology 672:489–502.

 

2010


R. Garcia-Serna, J. Mestres (2010) Anticipating drug side effects by comparative pharmacology. Expert Opinion on Drug Metabolism & Toxicology 6(10):1253–1263.

 

D. Vidal, J. Mestres (2010) In Silico Receptorome Screening of Antipsychotic Drugs. Molecular Informatics 29(6-7):543–551.

 

F. M. Areias, J. Brea, E. Gregori-Puigjané, M. E. A. Zaki, M. A. Carvalho, E. Domínguez, H. Gutiérrez-de-Terán, M. F. Proença, M. I. Loza, J. Mestres (2010) In silico directed chemical probing of the adenosine receptor family. Bioorganic & Medicinal Chemistry 18(9):3043–3052.

 

N. Queralt-Rosinach, J. Mestres (2010) A canonical cation-π interaction stabilizes the agonist conformation of estrogen-like nuclear receptors. European Biophysics Journal: EBJ 39(11):1471–1475.

 

R. Garcia-Serna, O. Ursu, T. I. Oprea, J. Mestres (2010) iPHACE: integrative navigation in pharmacological space. Bioinformatics 26(7):985–986.

 

I. Vogt, J. Mestres (2010) Drug-Target Networks. Molecular Informatics 29(1-2):10–14.

 

2009


J. Mestres, E. Gregori-Puigjané (2009) Conciliating binding efficiency and polypharmacology. Trends in Pharmacological Sciences 30(9):470–474.

 

J. Mestres, E. Gregori-Puigjané, S. Valverde, R. V. Solé (2009) The topology of drug-target interaction networks: implicit dependence on drug properties and target families. Molecular BioSystems 5(9):1051–1057.

 

M. Cases, J. Mestres (2009) A chemogenomic approach to drug discovery: focus on cardiovascular diseases. Drug Discovery Today 14(9-10):479–485.

 

2008


J. Mestres, E. Gregori-Puigjané, S. Valverde, R. V. Solé (2008) Data completeness-the Achilles heel of drug-target networks. Nature Biotechnology 26(9):983–984.

 

E. Gregori-Puigjané, J. Mestres (2008) A ligand-based approach to mining the chemogenomic space of drugs. Combinatorial Chemistry & High Throughput Screening 11(8):669–676.

 

E. Gregori-Puigjané, J. Mestres (2008) Coverage and bias in chemical library design. Current Opinion in Chemical Biology 12(3):359–365.

 

E. M. van Mulligen, M. Cases, K. Hettne, E. Molero, M. Weeber, K. A. Robertson, B. Oliva, G. de la Calle, V. Maojo (2008) Training multidisciplinary biomedical informatics students: three years of experience. Journal of the American Medical Informatics Association 15(2):246–254.

 

P. Navarro, E. Gregori-Puigjané, M. Montolio, A. Jiménez, J. Mestres (2008) Utilización de un compuesto inhibidor de la activación de la enzima Erk1/2 en el tratamiento de enfermedades neurodegenerativas. Priority Application: P200800877, 28-03-2008. Farmalider, S.A.

 

P. Navarro, E. Gregori-Puigjané, M. Montolio, A. Jiménez, J. Mestres (2008) Utilización de feniletilaminas sustituidas como inhibidores de la activación de la enzima Erk1/2 en el tratamiento de enfermedades neurodegenerativas. Priority Application: P200800876, 28-03-2008. Farmalider, S.A.

 

E. Gregori-Puigjanéo, J. Mestres (2008) Designing Chemical Libraries Directed to Nuclear Receptors. Nuclear Receptors as Drug Targets, eds Ottow E, Weinmann H (Wiley-VCH Verlag GmbH & Co. KGaA), pages 469–488.

 

2007


S. Ekins, J. Mestres, B. Testa (2007) In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling. British Journal of Pharmacology 152(1):9–20.

 

S. Ekins, J. Mestres, B. Testa (2007) In silico pharmacology for drug discovery: applications to targets and beyond. British Journal of Pharmacology 152(1):21–37.

 

K. Hettne, M. Cases, S. Boyer, J. Mestres (2007) Connecting Small Molecules to Nuclear Receptor Pathways. Current Topics in Medicinal Chemistry 7(15):1530-1536.

 

J. Mestres (2007) L’annotation et la classification de l’espace biologique pour la chemogénomique. Chemogénomique, Des Petites Molécules Pour Explorer Le Vivant, eds Maréchal É, Lafanechère L, Roy S (EDP Science, Grenoble), pages 195–206.

 

K. M. Hettne, M. de Mos, A. G. de Bruijn, M. Weeber, S. Boyer, E. M. van Mulligen, M. Cases, J. Mestres, J. van der Lei (2007) Applied information retrieval and multidisciplinary research: new mechanistic hypotheses in Complex Regional Pain Syndrome. Journal of Biomedical Discovery and Collaboration 2(1):2.

 

2006


J. Mestres, L. Martín-Couce, E. Gregori-Puigjané, M. Cases, S. Boyer (2006) Ligand-based approach to in silico pharmacology: nuclear receptor profiling. Journal of Chemical Information and Modeling 46(6):2725–2736.

 

R. García-Serna, L. Opatowski, J. Mestres (2006) FCP: functional coverage of the proteome by structures. Bioinformatics 22(14):1792–1793.

 

E. Gregori-Puigjane, J. Mestres (2006) SHED: Shannon Entropy Descriptors from Topological Feature Distributions. Journal of Chemical Information and Modeling 46(4):1615–1622.

 

J. Mestres (2006) Mapping the chemogenomic space. Chemogenomics: Knowledge-Based Approaches to Drug Discovery, ed Jacoby E. (Imperial College Press, London), pages 39–57.

 

J. Mestres, G. M. Maggiora (2005) Putting molecular similarity into context: asymmetric indices for field-based similarity measures. Journal of Mathematical Chemistry 39(1):107–118.

 

2005


J. Mestres (2005) Representativity of target families in the Protein Data Bank: impact for family-directed structure-based drug discovery. Drug Discovery Today 10(23–24):1629–1637.

 

M. Cases, R. Garcia-Serna, K. Hettne, M. Weeber, J. Lei, S. Boyer, J. Mestres (2005) Chemical and Biological Profiling of an Annotated Compound Library Directed to the Nuclear Receptor Family. Current Topics in Medicinal Chemistry 5(8):763–772.

 

A. Cooper, M. Nutley, E. J. MacLean, K. Cameron, L. Fielding, J. Mestres, R. Palin (2005) Mutual induced fit in cyclodextrin-rocuronium complexes. Organic & Biomolecular Chemistry 3(10):1863–1871.

 

G. Van Lier, M. Cases, C. P. Ewels, R. Taylor, P. Geerlings (2005) Theoretical study of the addition patterns of C60 fluorination: C60Fn (n = 1-60). The Journal of Organic Chemistry 70(5):1565–1579.

 

J. Mestres (2005) Structure conservation in cytochromes P450. Proteins: Structure, Function, and Bioinformatics 58(3):596–609.

 

2004


X. Fradera, J. Kaur, J. Mestres (2005) Unsupervised guided docking of covalently bound ligands. Journal of Computer-Aided Molecular Design 18(10):635–650.

 

J. Mestres (2004) Computational chemogenomics approaches to systematic knowledge-based drug discovery. Current Opinion in Drug Discovery & Development 7(3):304–313.

 

M. Cases, G. Van Lier, M. Solà, M. Duran, P. Geerlings (2004) Quantum chemical study of the reactivity of C60HR and C60(CHR) derivatives. The Journal of Organic Chemistry 69(7):2374–2380.

 

X. Fradera, J. Mestres (2004) Guided Docking Approaches to Structure-Based Design and Screening. Current Topics in Medicinal Chemistry 4(7):687–700.

 

2003


L. Fielding, D. Fletcher, S. Rutherford, J. Kaur, J. Mestres (2003) Exploring the active site of human factor Xa protein by NMR screening of small molecule probes. Organic & Biomolecular Chemistry 1(23):4235–4241.

 

J. Mestres, G. H. Veeneman (2003) Identification of “Latent Hits” in Compound Screening Collections. Journal of Medicinal Chemistry 46(16):3441–3444.