Linked Life Data

17125196

Source:http://linkedlifedata.com/resource/pubmed/id/17125196

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
6
pubmed:dateCreated
2006-11-27
pubmed:abstractText
Solvent entropy change is a major factor in driving the association of hydrophobic species in aqueous solutions. We have developed a novel methodology which simulates the solvation of hydrophobic surfaces by water. A system of virtual solvent particles surrounding the solute governed by arbitrarily determined rules provides a means to estimate the degree of order (Q) imposed by such solvation. Computed changes in Q (dQ) upon complex formation have been found to correlate well with observed binding affinities of host-guest complexes in aqueous solutions. Examples are described which illustrate the ability of dQ calculations to identify the correct ligand pose from a set of decoy complexes as well as provide rank ordering of a set of highly diverse ligand-protein complexes. Comparisons to surface-area-based calculations are discussed. The Q methodology holds great promise in the development of predictive structure-based approaches to drug design, as it provides a relatively simple means to estimate the hydrophobic effect.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:issn
1549-9596
pubmed:author
pubmed:issnType
Print
pubmed:volume
46
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
2563-73
pubmed:meshHeading
pubmed:articleTitle
A novel method to simulate the hydrophobic effect and its application to the ranking of host/guest complexes.
pubmed:affiliation
Computer-Assisted Drug Design, Bristol-Myers Squibb Pharmaceutical Research Institute, P.O. Box 4000, Princeton, New Jersey 08543, USA. arthur.doweyko@bms.com
pubmed:publicationType
Journal Article