Comparison of calculated Binding free energies for COX-2 selective drugs with known experimental data.
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aΔGEle = ΔEelectrostatic + ΔGpolar. bΔGexp = −RTln(IC50).
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2014-03-06

aΔGEle = ΔEelectrostatic + ΔGpolar. bΔGexp = −RTln(IC50).