Bioactivity measurements for allosteric and non-allosteric compounds.
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A threshold of 6 log units was used to classify compounds as ‘active’. Abbreviations: MAD – Median Average Deviation, LE – Ligand Efficiency (kcal/mol per non-hydrogen atom), NBEI – Normalized Binding Efficiency Index (non-hydrogen atoms), BEI – Binding Efficiency Index (molecular weight), SEI – Surface Efficiency Index (polar surface area/100), NSEI – Normalized Surface Efficiency Index (polar atoms), nBEI – Normalized Binding Efficiency Index taking the log after calculation of the ratio (non-hydrogen atoms), mBEI – Normalized Binding Efficiency Index taking the log after calculation of the ratio (molecular weight). See Abad-Zapatero et al.[52].
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2015-12-02
