Journal article
Nexus between protein-ligand affinity rank-ordering, biophysical approaches, and drug discovery
ACS medicinal chemistry letters, Vol.4(10), pp.895-897
10/10/2013
DOI: 10.1021/ml4003502
PMCID: PMC4027140
PMID: 24900579
Abstract
The confluence of computational and biophysical methods to accurately rank-order the binding affinities of small molecules and determine structures of macromolecular complexes is a potentially transformative advance in the work flow of drug discovery. This viewpoint explores the impact that advanced computational methods may have on the efficacy of small molecule drug discovery and optimization, particularly with respect to emerging fragment-based methods.
Details
- Title: Subtitle
- Nexus between protein-ligand affinity rank-ordering, biophysical approaches, and drug discovery
- Creators
- M Ashley Spies - Department of Biochemistry, Carver College of Medicine, and Division of Medicinal and Natural Products Chemistry, College of Pharmacy, University of Iowa , 115 South Grand Avenue, Iowa City, Iowa 52242, United States
- Resource Type
- Journal article
- Publication Details
- ACS medicinal chemistry letters, Vol.4(10), pp.895-897
- Publisher
- United States
- DOI
- 10.1021/ml4003502
- PMID
- 24900579
- PMCID
- PMC4027140
- ISSN
- 1948-5875
- eISSN
- 1948-5875
- Grant note
- R01 GM097373 / NIGMS NIH HHS
- Language
- English
- Date published
- 10/10/2013
- Academic Unit
- Pharmaceutical Sciences and Experimental Therapeutics; Biochemistry and Molecular Biology; Medicinal and Natural Products Chemistry
- Record Identifier
- 9984024560702771
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