Journal article
The Importance of Discerning Shape in Molecular Pharmacology
Trends in pharmacological sciences (Regular ed.), v 30(3), pp 138-147
Mar 2009
PMID: 19187977
Featured in Collection : UN Sustainable Development Goals @ Drexel
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.
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Details
- Title
- The Importance of Discerning Shape in Molecular Pharmacology
- Creators
- Sandhya Kortagere - Department of Microbiology and Immunology, Drexel University College of Medicine, Philadelphia, PA 19129, USAMatthew D Krasowski - Department of Pathology, University of Pittsburgh, Pittsburgh, PA 15261, USASean Ekins - Collaborations in Chemistry, Jenkintown, PA 19046, USA
- Publication Details
- Trends in pharmacological sciences (Regular ed.), v 30(3), pp 138-147
- Publisher
- Elsevier
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Microbiology and Immunology
- Web of Science ID
- WOS:000264681400005
- Scopus ID
- 2-s2.0-61349117968
- Other Identifier
- 991014877698304721
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- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Pharmacology & Pharmacy