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Contact Information

Website

http://www.otavachemicals.com

Email

otavaservices@gmail.com

Phone

+1 416 549 8030

Fax

+1 866 881 9921

ZINC Subset Overview

Last updated

2015-12-02

Source catalog size

281,841

Number filtered out

13,464

Upload to PubChem?

Yes

Purchasability

Items In Stock

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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	3,475	9,929	25,907	0	316,408

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

• Calculated Physical Properties
• Purchasing Information - Download strongly advised! This information changes rapidly.
• Substances only available from here (2530) - correct when the subset was prepared.

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	All	All	All	Single Usual Metals All	Single Usual Metals All
SDF	0 1 2	All	All	All	Single Usual Metals All	Single Usual Metals All
Flexibase	Not Available	Not Available	Not Available	Not Available