Archive for June, 2009

  • Free energy perturbation theory for accurate IC50 calculations

    Free energy perturbation theory for accurate IC50 calculations

    Free Energy perturbation molecular dynamics demonstration. The calculation lets the molecule escape from the binding site and give the free energy difference, directly related to the binding affinity

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  • Does hERG binding correlate with LogP?

    Does hERG binding correlate with LogP?

    Here is a very good analysis from human ERG blockers article: The plot below (created usingVortex)shows pIC50 calculated from the literature IC50 data versus calculated logP determined usingalogPS, the colour coding shows the overall general tend of increasing hERG activity as logP increases, it also...

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