Founded in March 2006 as a spin-off from Dr. Mestres’ Systems Pharmacology lab under the auspices of the IMIM, Chemotargets offers validated and cutting-edge computational methodologies with top market predictive performance.

The innovation strategy is driven by new cutting edge methods generated at Dr. Mestres’ lab at IMIM, a leading academic center of excellence based in Barcelona. Dr. Mestres is the author of more than 150 peer-reviewed publications.

Chemotargets CLARITY uses:

  • 6 independent approaches to predict pharmacology, including similarity, pharmacophores, QSAR, machine learning and cross pharmacology.
  • An integrated approach to predict safety associations.
  • Knowledge-based approach for metabolite prediction.

Chemotargets Clarity’s predictive performance is a result of the company’s solid scientific background, multiple peer-reviewed publications and project track record.

Our methods and validations are described in detail in the following selected publications:

Sanz F, Pognan F, Steger-Hartmann T, Díaz C; eTOX, Cases M, Pastor M, Marc P, Wichard J, Briggs K, Watson DK, Kleinöder T, Yang C, Amberg A, Beaumont M, Brookes AJ, 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 Review Drug Discovery. 2017 Dec;16(12):811-812

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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 Oct 27;12(10):e0187034

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

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Van Voorhis WC, Adams JH, Adelfio R, Ahyong V, Akabas MH, Alano P, Alday A, Alemán Resto Y, Alsibaee A, Alzualde A, Andrews KT, Avery SV, Avery VM, Ayong L, Baker M, Baker S, Ben Mamoun C, Bhatia S, Bickle Q, Bounaadja L, Bowling T, Bosch J, Boucher LE, Boyom FF, Brea J, Brennan M, Burton A, Caffrey CR, Camarda G, Carrasquilla M, Carter D, Belen Cassera M, Chih-Chien Cheng K, Chindaudomsate W, Chubb A, Colon BL, Colón-López DD, Corbett Y, Crowther GJ, Cowan N, D'Alessandro S, Le Dang N, Delves M, DeRisi JL, Du AY, Duffy S, Abd El-Salam El-Sayed S, Ferdig MT, Fernández Robledo JA, Fidock DA, Florent I, Fokou PV, Galstian A, Gamo FJ, Gokool S, Gold B, Golub T, Goldgof GM, Guha R, Guiguemde WA, Gural N, Guy RK, Hansen MA, Hanson KK, Hemphill A, Hooft van Huijsduijnen R, Horii T, Horrocks P, Hughes TB, Huston C, Igarashi I, Ingram-Sieber K, Itoe MA, Jadhav A, Naranuntarat Jensen A, Jensen LT, Jiang RH, Kaiser A, Keiser J, Ketas T, Kicka S, Kim S, Kirk K, Kumar VP, Kyle DE, Lafuente MJ, Landfear S, Lee N, Lee S, Lehane AM, Li F, Little D, Liu L, Llinás M, Loza MI, Lubar A, Lucantoni L, Lucet I, Maes L, Mancama D, Mansour NR, March S, McGowan S, Medina Vera I, Meister S, Mercer L, Mestres J, Mfopa AN, Misra RN, Moon S, Moore JP, Morais Rodrigues da Costa F, Müller J, Muriana A, Nakazawa Hewitt S, Nare B, Nathan C, Narraidoo N, Nawaratna S, Ojo KK, Ortiz D, Panic G, Papadatos G, Parapini S, Patra K, Pham N, Prats S, Plouffe DM, Poulsen SA, Pradhan A, Quevedo C, Quinn RJ, Rice CA, Abdo Rizk M, Ruecker A, St Onge R, Salgado Ferreira R, Samra J, Robinett NG, Schlecht U, Schmitt M, Silva Villela F, Silvestrini F, Sinden R, Smith DA, Soldati T, Spitzmüller A, Stamm SM, Sullivan DJ, Sullivan W, Suresh S, Suzuki BM, Suzuki Y, Swamidass SJ, Taramelli D, Tchokouaha LR, Theron A, Thomas D, Tonissen KF, Townson S, Tripathi AK, Trofimov V, Udenze KO, Ullah I, Vallieres C, Vigil E, Vinetz JM, Voong Vinh P, Vu H, Watanabe NA, Weatherby K, White PM, Wilks AF, Winzeler EA, Wojcik E, Wree M, Wu W, Yokoyama N, Zollo PH, Abla N, Blasco B, Burrows J, Laleu B, Leroy D, Spangenberg T, Wells T, Willis PA. Open Source Drug Discovery with the Malaria Box Compound Collection for Neglected Diseases and Beyond. PLoS Pathogens. 2016 Jul 28;12(7):e1005763

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Bousquet J, Anto JM, Akdis M, Auffray C, Keil T, Momas I, Postma DS, Valenta R, Wickman M, Cambon-Thomsen A, Haahtela T, Lambrecht BN, Lodrup Carlsen KC, Koppelman GH, Sunyer J, Zuberbier T, Annesi-Maesano I, Arno A, Bindslev-Jensen C, De Carlo G, Forastiere F, Heinrich J, Kowalski ML, Maier D, Melén E, Palkonen S, Smit HA, Standl M, Wright J, Asarnoj A, Benet M, Ballardini N, Garcia-Aymerich J, Gehring U, Guerra S, Hohman C, Kull I, Lupinek C, Pinart M, Skrindo I, Westman M, Smagghe D, Akdis C, Albang R, Anastasova V, Anderson N, Bachert C, Ballereau S, Ballester F, Basagana X, Bedbrook A, Bergstrom A, von Berg A, Brunekreef B, Burte E, Carlsen KH, Chatzi L, Coquet JM, Curin M, Demoly P, Eller E, Fantini MP, Gerhard B, Hammad H, von Hertzen L, Hovland V, Jacquemin B, Just J, Keller T, Kerkhof M, Kiss R, Kogevinas M, Koletzko S, Lau S, Lehmann I, Lemonnier N, McEachan R, Mäkelä M, Mestres J, Minina E, Mowinckel P, Nadif R, Nawijn M, Oddie S, Pellet J, Pin I, Porta D, Rancière F, Rial-Sebbag A, Saeys Y, Schuijs MJ, Siroux V, Tischer CG, Torrent M, Varraso R, De Vocht J, Wenger K, Wieser S, Xu C. Paving the way of systems biology and precision medicine in allergic diseases: the MeDALL success story: Mechanisms of the Development of ALLergy; EU FP7-CP-IP; Project No: 261357; 2010-2015. Allergy. 2016 Nov;71(11):1513-1525

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Spitzmüller A, Mestres J.Identification of host interactions for phenotypic antimalarial hits. Journal of Cheminformatics. 2014 Mar 11;6(Suppl 1):O12

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Garcia-Reyero N, Escalon BL, Prats E, Stanley JK, 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. Environmental International. 2014 Feb;63:216-23

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Spitzmüller A, Mestres J.Prediction of the P. falciparum target space relevant to malaria drug discovery. PLoS Computational Biology. 2013;9(10):e1003257

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Areias F, Costa M, Castro M, Brea J, Gregori-Puigjané E, Proença MF, Mestres J, Loza MI. New chromene scaffolds for adenosine A(2A) receptors: synthesis, pharmacology and structure-activity relationships. European Journal of Medicinal Chemistry. 2012 Aug;54:303-10

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

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

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

 

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

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Gallastegui E, Marshall B, Vidal D, Sánchez G, Sánchez S, Collado JA, Luque N, Terme JM, Gatell JM, Muñoz E, Mestres J, Verdin E, Jordan A. Combination of Biological Screening in a Cellular Model of Viral Latency with Virtual Screening Identifies Novel Compounds that Reactivate HIV-1. Journal of Virology 2012; 86: 3795-3808

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Mestres J, Bryant SD, Zamora I, Gasteiger J. Shaping the Future of Safer Innovative Drugs in Europe. Nature Biotechnology 2011; 29: 789-790

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

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

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Vidal D, Mestres J. In silico receptorome profiling of antipsychotic drugs. Molecular Informatics 2010; 29: 543-551

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Areias FM, Brea JM, Gregori-Puigjané E, Zaki MEA, Carvalho A, Domínguez E, Gutiérrez-de-Terán H, Proença FM, Loza MI, Mestres J. In silico directed chemical probing of the adenosine receptor family. Bioorganic & Medicinal Chemistry 2010; 18: 3043-3052

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

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

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