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Subset Summary

"leads-now" subset (# 21) - 3687621 entries

Contents: General Information   Property Distributions   Clustering and Diversity   Downloads

General Information

Search Criteria: p.mwt <= 350 and p.mwt >= 250 and p.xlogp <= 3.5 and p.rb <= 7
Created By: jji@cgl.ucsf.edu
Last Updated: 2014-06-25
Note: Teague, Davis, Leeson, Oprea, Angew Chem Int Ed Engl. 1999 Dec 16;38(24):3743-3748.

Flags
Nuisance Vernalis Asymmetric Atoms Asymmetric Double Bonds Alt. Nuisance
No No No No No

"Usual" Subset Downloads: mol2 | SDF | Flexibase | more…

Property Distributions

Clustering and Diversity

We sort the ligands by molecular weight as a proxy for complexity. We then use the algorithm of Bienfait to incrementally select compounds that differ from all previous by the given Tanimoto cutoff. This is a very cheap clustering technique that scales well with set size and gives some indication of the amount of chemical redundancy in the dataset at various Tanimoto levels. N/A indicates that clustering is pending.

All3687621
90%322638
80%322638
70%100498
60%0

Downloads

Molecules are available in four formats: isomeric SMILES, mol2, SDF and flexibase. Molecules are represented as a single pH=7 form. Additional representations (protonation variants and tautomers) are available in three incremental subsets to augment the single representative: medium pH (5.75 to 8.25), high pH 7.0-9.5 (e.g. for docking to metals), and low pH 4.5-7.0 (e.g. for docking to a positively charged binding site).
Larger files are broken up into slices to faciliate downloading. You may download individual slices or use c-shell scripts to download a single representation (pH 7.0), all Usual ligands (pH 5.75 to 8.25), ligands for metals (5.75-9.5) or All. Note that these sets are overlapping so you do not want to download both Metals and All.

We expect dockers will want to just download the "Usual" subset. Chemical informaticists who require only a single form of each molecule may want just the "Single" representation. If files appear to be missing or incomplete, please try again tomorrow as the export may still be in progress. If problems persist for 48 hours please complain to comments at docking dot org

File format Individual slicesScripts to download slices
SMILES Reference   mid pH   high pH   low pH  
mol2 0 1 10 11 12 13 14 15 16 17 18 19 2 20 21 22 23 24 3 4 5 6 7 8 9   0 1 2 3 4   0 1 2 3   0 1 2   Single Usual Metals All
SDF 0 1 10 11 12 13 14 15 16 17 18 19 2 20 21 22 23 24 3 4 5 6 7 8 9   0 1 2 3 4   0 1 2 3   0 1 2   Single Usual Metals All
Flexibase  Single Usual Metals All
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