The ZINC database contains about 8 million compounds for virtual screening.
ZINC Diversity Set
Those who are doing virtual screening can start with the ZINC 60% lead-like diversity set available at
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.
- Downloading instructions adapted from ZINC:FAQ