UCSF

Frags Now

Carr RA, Congreve M, Murray CW, Rees DC, Drug Discov Today. 2005 Jul 15;10(14):987

General Information

Created By
jji@cgl.ucsf.edu
Critieria
p.xlogp <=3.5 and p.mwt <=250 and p.rb <= 5
Subset ID
22

ZINC Subset Overview

Last Updated
2015-02-04
Subset Size
704,041
Benign functionality only?
No filtering done

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Sample molecules
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Unique Substances
Unix download
MOL2
SDF
Flexibase [Scripts to download database files to Linux/MacOS]
Windows download
MOL2
SDF
Flexibase [Scripts to download database files to Windows]

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 9,799 0 81,006 0 704,041

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

Ready-to-dock molecular files

More about this.
Format Reference(pH 7) Mid(pH 6-8) High(pH 8-9.5) Low(pH 4.5-6) Download Unix Download Windows
SMILES All All All All
MOL2 0 1 2 3 All All All Single Usual Metals All Single Usual Metals All
SDF 0 1 2 3 All All All Single Usual Metals All Single Usual Metals All
Flexibase 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 0 1 2 3 4 5 6 7 8 9 0 1 2 3 4 5 6 7 8 9 0 1 2 3 4 5 6 Single Usual Metals All Single Usual Metals All