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The Importance of Discerning Shape in Molecular Pharmacology
Journal article   Open access   Peer reviewed

The Importance of Discerning Shape in Molecular Pharmacology

Sandhya Kortagere, Matthew D Krasowski and Sean Ekins
Trends in pharmacological sciences (Regular ed.), Vol.30(3), pp.138-147
03/2009
DOI: 10.1016/j.tips.2008.12.001
PMCID: PMC2854656
PMID: 19187977
url
https://doi.org/10.1016/j.tips.2008.12.001View
Published (Version of record) Open Access

Abstract

Shape is a fundamentally important molecular feature that often determines the fate of a compound in terms of molecular interactions with preferred and non-preferred biological targets. Complementarity of binding in small molecule-protein, peptide-receptor, antigen-antibody and protein-protein interactions is key to life and survival, but also to targeting molecules with bioactivity. We review the application of shape in various biological systems such as substrate recognition, ligand specificity / selectivity and antibody recognition in the context of computational methods such as docking, quantitative structure activity relationships, classification models and similarity search algorithms. These in silico pharmacology methods have recently demonstrated the importance and applicability of determining molecular shape in drug discovery, virtual screening and predictive toxicology. The results from recently published studies show that shape and shape-based descriptors are at least as useful as other traditional molecular descriptors.
 Nuclear hormone receptor Antibody Descriptors Pharmacophore Depth Molecular shape Dopamine receptors

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