Difference between revisions of "ZINC15 Database"
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The [http://zinc15.docking.org/ ZINC15 database] is an updated version of ZINC12 and contains over 100 million purchasable compounds for virtual screening. | The [http://zinc15.docking.org/ ZINC15 database] is an updated version of ZINC12 and contains over 100 million purchasable compounds for virtual screening. | ||
| − | == | + | == What library do we prefer for virtual screens? == |
| − | + | ||
| − | + | For zinc 15 it is recommended that we download small-molecule libraries across different vendors with user-specified properties (e.g. pH, formal charge, purchasability) using the [http://zinc15.docking.org/tranches/home/ "tranche browser"] tool. | |
| − | + | ||
| − | + | Now a library preferred by our group has the following properties. | |
| + | |||
| + | |||
| + | '''Representation''': 3D | ||
| + | |||
| + | '''Reactivity''': Standard | ||
| + | |||
| + | '''Purchasability''': In-stock (2 weeks) | ||
| + | |||
| + | '''pH''': Ref (dominant form at pH 7.4) | ||
| + | |||
| + | '''Charge''': -2, -1, 0, 1, 2 | ||
| + | |||
| + | '''Preferred_subsets''': drug-like (MW: 250~500, LogP: -1~5) | ||
| + | |||
| + | |||
| + | The total number of molecules in this library is 5385318 (as of 11/11/2016). | ||
| + | |||
| + | == How do we download a preferred library? == | ||
| + | |||
| + | 1. In [http://zinc15.docking.org/tranches/home/ "tranche browser"], specify your preferred library using property filters. | ||
| + | |||
| + | 2. Click on the down arrow in the top right corner of the page. | ||
== References == | == References == | ||
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Latest revision as of 17:08, 22 November 2016
The ZINC15 database is an updated version of ZINC12 and contains over 100 million purchasable compounds for virtual screening.
What library do we prefer for virtual screens?
For zinc 15 it is recommended that we download small-molecule libraries across different vendors with user-specified properties (e.g. pH, formal charge, purchasability) using the "tranche browser" tool.
Now a library preferred by our group has the following properties.
Representation: 3D
Reactivity: Standard
Purchasability: In-stock (2 weeks)
pH: Ref (dominant form at pH 7.4)
Charge: -2, -1, 0, 1, 2
Preferred_subsets: drug-like (MW: 250~500, LogP: -1~5)
The total number of molecules in this library is 5385318 (as of 11/11/2016).
How do we download a preferred library?
1. In "tranche browser", specify your preferred library using property filters.
2. Click on the down arrow in the top right corner of the page.
