Discovery of bioactive compounds



Many research groups and pharmaceutical companies worldwide are trying to discover bioactive compounds. Nevertheless, there is a lack of new drugs based on novel scaffolds, and more relevant, absence of efficient strategies for performing drug discovery campaigns. We have already demonstrated and exploited our expertise in molecular modelling and its application, through the exploitation of high performance computing, to the study of relevant biological systems and drug discovery, coordinating collaborations among top international research groups. Experience in the research areas in which our group demonstrates experience is fundamental for the success of multidisciplinary drug discovery campaigns.


Some previous group results


J. Navarro-Fernández, H. Pérez-Sánchez, I. Martínez-Martínez, I. Meliciani, J.A. Guerrero, V. Vicente, J. Corral, W. Wenzel, (2012) “In-silico discovery of a compound with nanomolar affinity to antithrombin causing partial activation and increased heparin affinity”, Journal of Medicinal Chemistry, 55(14), 6403-6412.


H. Pérez-Sánchez, I. Meliciani, W. Wenzel, I. Martínez-Martínez, J. Navarro-Fernández, J. Corral, V. Vicente, “A Molecular Scaffold to Modulate Thrombin/Antithrombin Activity by Heparin Binding”. EU Patent App. 11002649.9. (2011)


H. Pérez-Sánchez, G. D. Guerrero, J. M. Garcia, J. Peña, J. M. Cecilia, G. Cano, S. Orts-Escolano. J. Garcia-Rodriguez, “Improving Drug Discovery using a neural networks based parallel scoring function” In: International Joint Conference on Neural Networks, IJCNN 2013


I. Sánchez-Linares, H. Pérez-Sánchez, J.M. Cecilia, J.M. García, (2012) “High-Throughput parallel blind Virtual Screening using BINDSURF”, BMC Bioinformatics, 13(Suppl 14):S13