Difference between revisions of "ZINC15 Database"
From Rizzo_Lab
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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. | ||
| − | == | + | == How to download molecules by catalog? == |
Those who are doing virtual screening can start with the ZINC 60% lead-like diversity set available at | Those who are doing virtual screening can start with the ZINC 60% lead-like diversity set available at | ||
/home/sudipto/zinc/3_t60/zinc.lead-like.60.XX.mol2 | /home/sudipto/zinc/3_t60/zinc.lead-like.60.XX.mol2 | ||
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== References == | == References == | ||
| − | * Downloading instructions adapted from [http://wiki. | + | * Downloading instructions adapted from [http://wiki.docking.org/index.php/Download_by_catalog] |
Revision as of 12:24, 27 October 2016
The ZINC15 database is an updated version of ZINC12 and contains over 100 million purchasable compounds for virtual screening.
How to download molecules by catalog?
Those who are doing virtual screening can start with the ZINC 60% lead-like diversity set available at
/home/sudipto/zinc/3_t60/zinc.lead-like.60.XX.mol2
for the mathlab computers. These are already broken into roughly 1000 molecule chunks for convenient running on seawulf. There is a total of 19241 molecules in this set. The corresponding 70% diversity set is also available in the 3_t70 folder.
References
- Downloading instructions adapted from [1]
