Ligand-Based Approaches to In Silico Pharmacology
The development of computational methods that can estimate the various pharmacodynamic and pharmacokinetic parameters that characterise the interaction of drugs with biological systems has been a highly pursued objective over the last 50 years. Among all, methods based on ligand information have emerged as simple, yet highly efficient, approaches to in silico pharmacology. With the recent impact on the identification of new targets for known drugs, they are again the focus of attention in chemical biology and drug discovery.
Key wordsTarget profiling Polypharmacology Drug repurposing Topological descriptors Structure–activity relationships
Funding for this research was received from the Instituto de Salud Carlos III and the Spanish Ministerio de Ciencia e Innovación (project BIO2008-02329). GRIB is a node of the Instituto Nacional de Bioinformática (INB) and a member of the RETIC COMBIOMED network.
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