Estimation of binding affinities for celecoxib analogues with COX-2 via Monte Carlo-extended linear response.
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Wesolowski SS, Jorgensen WL
Estimation of binding affinities for celecoxib analogues with COX-2 via Monte Carlo-extended linear response.
Bioorg Med Chem Lett. 2002 Feb 11;12(3):267-70.
- PubMed ID
- 11814774 [ View in PubMed]
- Abstract
Monte Carlo (MC)-extended linear response (ELR) calculations have been used for prediction of binding affinities of celecoxib analogues with the COX-2 enzyme. Three physically motivated descriptors from the MC simulations were used in a regression equation to fit 45 experimental activities with r(2)=0.71 and q(2)=0.68. The ELR approach provides a promising screen for optimization of enzyme inhibitors.
DrugBank Data that Cites this Article
- Binding Properties
Drug Target Property Measurement pH Temperature (°C) Celecoxib Prostaglandin G/H synthase 2 IC 50 (nM) 40 N/A N/A Details