UCSF

Enamine

Contact Information

Website
http://www.enamine.net
Email
enamine@enamine.net
Phone
+380 44 537 3218
Fax
+380 44 537 3253

ZINC Subset Overview

Last updated
2013-10-07
Source catalog size
1,542,897
Number filtered out
2,530
Upload to PubChem?
Yes
Purchasability
Items In Stock

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Chemical Diversity and Clustering

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:

  • 1) Each representative differs from all the others by at least the Tanitmoto cutoff and
  • 2) All the molecules in the subset are within the Tanimoto cutoff of at least one representative.
Thus the representatives can be said to "cover" the chemical space of the subset at a given Tanimoto level. N/A indicates that clustering is pending.

Tanimoto Cutoff Level 60% 70% 80% 90% 100%
Number of Representatives 8,695 62,591 319,673 0 2,170,925

Physical Property Distributions

We compute the physical properties of each molecule in the subset, and graph them below.   Download Calculated Physical Properties
 

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Format Reference(pH 7) Mid(pH 6-8) High(pH 8-9.5) Low(pH 4.5-6) Download
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MOL2 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 11 12 13 14 15 16 0 1 2 0 1 0 1 Single Usual Metals All Single Usual Metals All
Flexibase Not Available Not Available Not Available Not Available