Difference between revisions of "ZINC15 Database"
(→How to download molecules by catalog?) |
(→How to download molecules by catalog?) |
||
| Line 1: | Line 1: | ||
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. | + | 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 | ||
| + | |||
| + | Total number in this library | ||
Revision as of 16:53, 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
Total number in this library
A general stepwise instruction can be found at Download by catalog
If you would like to download compounds from ChemDiv, The ZINC ID mapping:
http://files.docking.org/catalogs/50/cdiv/cdiv-zinc.txt.gz
The lead-like tranche:
http://files.docking.org/catalogs/50/cdiv/lead-like.tgz
Ref: reference models (dominate form at pH7.4) Mid: additional forms present at pH7.4
