Estimation of binding affinities for celecoxib analogues with COX-2 via Monte Carlo-extended linear response.

Article Details

Citation

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
DrugTargetPropertyMeasurementpHTemperature (°C)
CelecoxibProstaglandin G/H synthase 2IC 50 (nM)40N/AN/ADetails