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Retrospective Mapping of SAR Data for TTR Protein in Chemico-Biological Space Using Ligand Efficiency Indices as a Guide to Drug Discovery Strategies

AuthorsBlasi, Daniel; Arsequell, Gemma ; Valencia Parera, Gregorio; Nieto, Joan; Planas, Antoni; Pinto, Marta; Centeno, Nuria B.; Abad-Zapatero, Cele; Quintana, Jordi
Ligand efficiency indices
Chemico-biological space
Issue Date2011
CitationMolecular Informatics
AbstractWe have previously reported the design and synthesis of ligands that stabilize Transthyretin protein (TTR) in order to obtain therapeutically active compounds for Familial Amyloid Polyneuropathy (FAP). We are hereby reporting a drug design strategy to optimize these ligands and map them in Chemico-Biological Space (CBS) using Ligand Efficiency Indices (LEIs). We use a binding efficiency index (BEI) based on the measured binding affinity related to the molecular weight (MW) of the compound combined with surface-binding efficiency index (SEI) based on Polar Surface Area (PSA). We will illustrate the use of these indices, combining three crucial variables (potency, MW and PSA) in a 2D graphical representation of chemical space, to perform a retrospective mapping of SAR data for a current TTR inhibitors database, and we propose prospective strategies to use these efficiency indices and chemico-biological space maps for optimization and drug design efforts for TTR ligands.
Publisher version (URL)http://dx.doi.org/10.1002/minf.201000157
Appears in Collections:(IQAC) Comunicaciones congresos
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