Specificity quantification of biomolecular recognition and its implication for drug discovery.

Abstract:

:Highly efficient and specific biomolecular recognition requires both affinity and specificity. Previous quantitative descriptions of biomolecular recognition were mostly driven by improving the affinity prediction, but lack of quantification of specificity. We developed a novel method SPA (SPecificity and Affinity) based on our funneled energy landscape theory. The strategy is to simultaneously optimize the quantified specificity of the "native" protein-ligand complex discriminating against "non-native" binding modes and the affinity prediction. The benchmark testing of SPA shows the best performance against 16 other popular scoring functions in industry and academia on both prediction of binding affinity and "native" binding pose. For the target COX-2 of nonsteroidal anti-inflammatory drugs, SPA successfully discriminates the drugs from the diversity set, and the selective drugs from non-selective drugs. The remarkable performance demonstrates that SPA has significant potential applications in identifying lead compounds for drug discovery.

journal_name

Sci Rep

journal_title

Scientific reports

authors

Yan Z,Wang J

doi

10.1038/srep00309

subject

Has Abstract

pub_date

2012-01-01 00:00:00

pages

309

issn

2045-2322

journal_volume

2

pub_type

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