UCSF

Vitas-M

Contact Information

Website
http://www.vitasmlab.com
Email
irina@vitasmlab.com
Phone
+31 (0) 55 50 500 33
Fax
+31 (0) 55 50 500 34

ZINC Subset Overview

Last updated
2014-08-08
Source catalog size
1,327,120
Number filtered out
65,366
Upload to PubChem?
Yes
Purchasability
Items In Stock

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mol2 windows
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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 8,515 0 0 0 1,544,976

Physical Property Distributions

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

Tab-delimited information files

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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 0 1 All All Single Usual Metals All Single Usual Metals All
SDF 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 All All Single Usual Metals All Single Usual Metals All
Flexibase Not Available Not Available Not Available Not Available