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We assess the chemical diversity of a subset by clustering the molecules. First, we sort ligands by increasing molecular weight. Then, we use the SUBSET 1.0 algorithm ( Voigt JH, Bienfait B, Wang S, Nicklaus MC. JCICS, 2001, 41, 702-12) to progressively select compounds that differ from those previously selected by at least the Tanimoto cutoff, using ChemAxon default fingerprints. The resulting representatives have two interesting properties:
|Tanimoto Cutoff Level||60%||70%||80%||90%||100%|
|Number of Representatives||7,946||37,809||168,794||458,815||1,358,667|
We compute the physical properties of each molecule in the subset, and graph them below.
Download Calculated Physical Properties
|Format||Reference(pH 7)||Mid(pH 6-8)||High(pH 8-9.5)||Low(pH 4.5-6)||Download
|MOL2||0 1 2 3 4 5 6 7 8 9 10||0 1 2||0 1||0 1||Single Usual Metals All||Single Usual Metals All|
|SDF||0 1 2 3 4 5 6 7 8 9 10||0 1 2||0 1||0 1||Single Usual Metals All||Single Usual Metals All|
|Flexibase||Not Available||Not Available||Not Available||Not Available|