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Publication

Title:Ligand-Based Molecular Design using Pseudoreceptors
Authors:Fayne, D, 2013
Abstract: Computational techniques have successfully been utilized to guide drug design projects–particularly when the target protein involved in progression of the disease is known. The quality and applicability of the model is completely reliant on the biological and chemical data available. If known active compounds exist, their structural and physicochemical features can be utilized to design potentially active novel compounds–ligand-based drug design (LBDD). Knowledge of the 3D structure of the protein enables probing of the binding site and prediction of novel small molecule protein modulators–structure-based drug design (SBDD). Frequently, the protein structure is unknown, so pseudoreceptor modeling can be utilized to infer the protein binding site structure based on complementarity between it and the known active compounds, thereby bridging the realms of LBDD and SBDD. This chapter provides an overview of the technique, highlighting successful example of the methodology exemplifying the various algorithms available.
ICHEC Project:Study of Weak Interactions in Protein-Ligand Models using Quantum Mechanical Calculations to Aid the Design of Novel LXRalpha Modulators.
Publication:in De novo Molecular Design (ed G. Schneider), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527677016.ch9
URL: http://onlinelibrary.wiley.com/doi/10.1002/9783527677016.ch9/summary
Keywords: pseudoreceptors; SBDD; LBDD; structure–activity relationship; m-QSAR; GPCRs
Status: Published

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