ZINC Database

The ZINC12 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

/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 ZINC:FAQ