Group Leader

Manuel Pastor Maeso

The PharmacoInformatics research group is devoted to the development and application of computational methodologies in the area of drug design and development.

Nowadays, computational methodologies are widely applied in many steps of drug discovery and development; from the structural modeling of a pharmacological target to the prediction of the ligand binding affinity. However, in the vast majority of cases the limitations of current technology allow us only to obtain approximate representations of the complex biological phenomena that are the focus of interest in the development of new drugs.

The PharmacoInformatics group aims to improve the current state-of-the-art. We develop tools aimed at improving the efficiency of the pharmaceutical R&D process and apply them to the building of predictive models. We try to avoid reductionist approaches and develop multi-scale methods, depicting richer and more realistic representations of the phenomena under study than those produced by classical computational methods.



Núria Boada Centeno (Researcher)

Main Publications with IMIM

• 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. IF 5.741. Q1.


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