Manuel Pastor

Group website

Research Outline

The PharmacoInformatics group is devoted to the development and application of novel computational methodologies in the area of drug design and development. Our mission is to overcome the limitations of currently used methodologies. With this aim, we develop software tools describing the interaction of drugs with biological systems at a level of detail that allows producing useful answers to solve practical problems. One of our main areas of interest is drug safety, where we work in collaboration with pharmaceutical companies and regulators to produce reliable safety assessments of novel drug candidates without the need to use in vivo methods.  

 

Current Projects 

In silico methods for drug safety assessment

Drug safety assessment is one of the most critical bottlenecks in today’s drug development. Computational (in silico) methods offer an exciting alternative to other experimental methods; they are faster, cheaper, and require no amount of valuable compounds to obtain predictions that often have comparable quality with those obtained using in vitro or even in vivo methods.

 

Main Projects:

 

  • EU H2020 EUToxRisk; An Integrated EUropean ‘Flagship’ Program Driving Mechanism-based Toxicity Testing and Risk Assessment for the 21st Century; PHC-33-2015 681002. Period:  01/01/2016 to 31/12/2021. Funding: 723.190 €.     

 

  • EU IMI2 eTRANSAFE; Enhancing TRANslational SAFEty Assessment through Integrative Knowledge Management; GA 777365. Period:  01/09/2017 to 31/08/2022. Funding: 1.504.500 €.

 

  • Conveni artº 83 INDITEX; Implementación de métodos computacionales en el protocolo de seguridad toxicológica. Period:  01/04/2019 to 31/03/2021. Funding: 416.000  €.   

 

Team during 2019-20

PhD students: Ismael Rodríguez, Kevin Pinto

Postdocs: Elisabet Gregori, José Carlos Gómez

Technicians: Karolina Kopanska, Eric March, Ignacio Pasamonte

Senior scientist: Jordi Quintana

 

Selected publications 

  • Krebs A, Nyffeler J, Karreman C, Schmidt BZ, Kappenberg F, Mellert J, Pallocca G, Pastor M, Rahnenführer J, Leist M. Determination of benchmark concentrations and their statistical uncertainty for cytotoxicity test data and functional in vitro assays. ALTEX, 2020; 37 (1): 155-163. Q1. PMID 31833558. DOI 10.14573/altex.1912021. https://www.altex.org/index.php/altex/article/view/1495

 

  • Rovida C, Barton-Maclaren T, Benfenati E, Caloni F, Chandrasekera C, Chesne C, Cronin M, De Knecht J, Dietrich D, Escher S, Fitzpatrick S, Flannery B, Herzler M, Hougaard Bennekou S, Hubesch B, Kamp H, Kisitu J, Kleinstreuer N, Kovarich S, Leist M, Maertens A, Nugent K, Pallocca G, Pastor M, Patlewicz G, Pavan M, Presgrave O, Smirnova L, Schwarz M, Yamada T, Hartung T. Internationalization of read-across as a validated new approach method (NAM) for regulatory toxicology. ALTEX, 2020; Q1. PMID 32369604. DOI 10.14573/altex.1912181. https://www.altex.org/index.php/altex/article/view/1501

 

  • Escher SE*, Kamp H, Bennekou SH, Bitsch A, Fisher C, Graepel R, Hengstler JG, Herzler M, Knight D, Leist M, Norinder U, Ouédraogo G, Pastor M, Stuard S, White A, Zdrazil B, van de Water B, Kroese D. Towards grouping concepts based on new approach methodologies in chemical hazard assessment: the read-across approach of the EU-ToxRisk project. Arch Toxicol, 2019; 93(12): 3643-3667.    Q1. PMID 31781791. DOI 10.1007/s00204-019-02591-7. https://link.springer.com/article/10.1007/s00204-019-02591-7

 

  • Llopis J, Cano J, Gomis-Tena J, Romero L, Sanz F, Pastor M, Trenor B, Saiz J. (2019) In silico assay for preclinical assessment of drug proarrhythmicity. J Pharmacol Toxicol Methods; 99: 106595. doi: 10.1016/j.vascn.2019.05.106 PMID: 31962986 https://www.sciencedirect.com/science/article/abs/pii/S1056871919302199

 

  • Krebs A, van Vugt-Lussenburg BMA, Waldmann T et al (including Pastor M). The EU-ToxRisk method documentation, data processing and chemical testing pipeline for the regulatory use of new approach methods. Arch Toxicol, 2020. Q1. PMID 32632539. DOI 10.1007/s00204-020-02802-6. https://link.springer.com/article/10.1007/s00204-020-02802-6

 

Other relevant information 

  • Organization of Workshop “Handling of High-Throughput Transcriptomics (HTT) data for modelling 7 -9 October 2019, Pompeu Fabra University, Barcelona, Spain

 

Graphic interface of Flame, an open-source software developed in our group for the development and application of predictive models.

 

Representation of the 2D structure of a predicted compound (Imatinib) projected in the chemical space of the training series used to develop the predictive model.