| pubmed-article:17004703 | rdf:type | pubmed:Citation | lld:pubmed |
| pubmed-article:17004703 | lifeskim:mentions | umls-concept:C0000936 | lld:lifeskim |
| pubmed-article:17004703 | lifeskim:mentions | umls-concept:C1167622 | lld:lifeskim |
| pubmed-article:17004703 | lifeskim:mentions | umls-concept:C0087130 | lld:lifeskim |
| pubmed-article:17004703 | lifeskim:mentions | umls-concept:C0678591 | lld:lifeskim |
| pubmed-article:17004703 | lifeskim:mentions | umls-concept:C0180093 | lld:lifeskim |
| pubmed-article:17004703 | lifeskim:mentions | umls-concept:C1880177 | lld:lifeskim |
| pubmed-article:17004703 | pubmed:issue | 20 | lld:pubmed |
| pubmed-article:17004703 | pubmed:dateCreated | 2006-9-28 | lld:pubmed |
| pubmed-article:17004703 | pubmed:abstractText | When a ligand binds to a protein, it is typically not in the lowest-energy conformation for the unbound ligand and there is also a loss of conformational degrees of freedom. The free-energy change for this "conformer focusing" is addressed here formally, and the associated errors with its estimation or neglect are considered in the context of scoring functions for protein-ligand docking and computation of absolute free energies of binding. Specific applications for inhibition of HIV-1 reverse transcriptase are reported. It is concluded that the uncertainties from this source alone are sufficient to preclude the viability of current docking methodology for rank-ordering of diverse compounds in high-throughput virtual screening. | lld:pubmed |
| pubmed-article:17004703 | pubmed:grant | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:17004703 | pubmed:grant | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:17004703 | pubmed:language | eng | lld:pubmed |
| pubmed-article:17004703 | pubmed:journal | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:17004703 | pubmed:citationSubset | IM | lld:pubmed |
| pubmed-article:17004703 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:17004703 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:17004703 | pubmed:status | MEDLINE | lld:pubmed |
| pubmed-article:17004703 | pubmed:month | Oct | lld:pubmed |
| pubmed-article:17004703 | pubmed:issn | 0022-2623 | lld:pubmed |
| pubmed-article:17004703 | pubmed:author | pubmed-author:JorgensenWill... | lld:pubmed |
| pubmed-article:17004703 | pubmed:author | pubmed-author:Tirado-RivesJ... | lld:pubmed |
| pubmed-article:17004703 | pubmed:issnType | Print | lld:pubmed |
| pubmed-article:17004703 | pubmed:day | 5 | lld:pubmed |
| pubmed-article:17004703 | pubmed:volume | 49 | lld:pubmed |
| pubmed-article:17004703 | pubmed:owner | NLM | lld:pubmed |
| pubmed-article:17004703 | pubmed:authorsComplete | Y | lld:pubmed |
| pubmed-article:17004703 | pubmed:pagination | 5880-4 | lld:pubmed |
| pubmed-article:17004703 | pubmed:dateRevised | 2007-11-14 | lld:pubmed |
| pubmed-article:17004703 | pubmed:meshHeading | pubmed-meshheading:17004703... | lld:pubmed |
| pubmed-article:17004703 | pubmed:meshHeading | pubmed-meshheading:17004703... | lld:pubmed |
| pubmed-article:17004703 | pubmed:meshHeading | pubmed-meshheading:17004703... | lld:pubmed |
| pubmed-article:17004703 | pubmed:meshHeading | pubmed-meshheading:17004703... | lld:pubmed |
| pubmed-article:17004703 | pubmed:meshHeading | pubmed-meshheading:17004703... | lld:pubmed |
| pubmed-article:17004703 | pubmed:meshHeading | pubmed-meshheading:17004703... | lld:pubmed |
| pubmed-article:17004703 | pubmed:meshHeading | pubmed-meshheading:17004703... | lld:pubmed |
| pubmed-article:17004703 | pubmed:meshHeading | pubmed-meshheading:17004703... | lld:pubmed |
| pubmed-article:17004703 | pubmed:year | 2006 | lld:pubmed |
| pubmed-article:17004703 | pubmed:articleTitle | Contribution of conformer focusing to the uncertainty in predicting free energies for protein-ligand binding. | lld:pubmed |
| pubmed-article:17004703 | pubmed:affiliation | Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, USA. | lld:pubmed |
| pubmed-article:17004703 | pubmed:publicationType | Journal Article | lld:pubmed |
| pubmed-article:17004703 | pubmed:publicationType | Research Support, N.I.H., Extramural | lld:pubmed |
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