Illuminating the chemical space of therapeutical relevance : from pharmaceutical patents to untargeted proteins

Falaguera Mata, Maria José

Illuminating the chemical space of therapeutical relevance : from pharmaceutical patents to untargeted proteins

Document Type

Doctoral thesis
Published Version

Author

Falaguera Mata, Maria José

Director

Mestres i López, Jordi

Publication Date

2022-04-26

Pages

189 p.

License

Citation

Falaguera Mata, M. Illuminating the chemical space of therapeutical relevance : from pharmaceutical patents to untargeted proteins. 2022. handle: http://hdl.handle.net/10803/674144

This citation was generated automatically.

Doctoral program

Programa de doctorat en Biomedicina

Abstract

Systems pharmacology is the discipline that studies the so-called ‘pharmacological space’ with a holistic and network-based perspective. Its challenge is to shed light on the astonishingly sophisticated biological processes that characterize living cells, and the effect that exogenous chemical entities with therapeutic purposes have when entering them. From this perspective, a series of novel computationally-developed methodologies are presented in this Thesis. They aim from the exploration of the pharmacologically-relevant chemical space claimed in patents, to the unveiling of pharmacological opportunities to drug yet untargeted proteins
La Farmacología de Sistemas es la disciplina que estudia el llamado «espacio farmacológico» desde una perspectiva holística y basada en redes. Su reto consiste en arrojar luz a los deslumbrantemente sofisticados procesos biológicos que caracterizan las células vivas y el efecto que tienen entidades químicas exógenas con fines terapéuticos al entrar en ellas. Desde esta perspectiva se presentan en esta tesis una serie de novedosas metodologías desarrolladas computacionalmente. Éstas pretenden desde la exploración del espacio químico farmacológicamente relevante reclamado en patentes, hasta el descubrimiento de oportunidades farmacológicas para atacar proteínas para las cuales aún no se ha encontrado un fármaco.