UCSF

CCP W191G non-binders

Contact Information

Website
http://shoichetlab.compbio.ucsf.edu
Email
Not available
Phone
phone
Fax
not for sale

ZINC Subset Overview

Last updated
2011-10-05
Source catalog size
17
Number filtered out
0
Upload to PubChem?
No
Purchasability
Not For Sale (Model System)

Quick Links

Browse
Sample molecules
Detailed view
Annotations
Files
Properties
Purchasing
Only from this vendor
Unix download
mol2 unix
SDF unix
Flexibase unix [Scripts to download database files on Linux and MacOS]
Win download
mol2 windows
SDF windows
Flexibase windows [Scripts to download database files on 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 18 18 21 21 24

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 All All All All Single Usual Metals All Single Usual Metals All
SDF All All All All Single Usual Metals All Single Usual Metals All
Flexibase All All All All Single Usual Metals All Single Usual Metals All