Dear ZINC Fans
We are pleased to announce the availability of the ZINC Natural Product Like database, #103, Znplike, which is one of our ZINC special databases, http://zinc.docking.org/browse/subsets/special
Here is how we make Znplike:
1. Take all natural products (Znp, subset #98, 200K molecules) and fragment them according to two methods (to be published!), retaining fragments of 10 or more heavy atoms.
2. Find all ZINC molecules that are 80% Tanimoto similar using ChemAxon default fingerprints to either the original natural product or its 10+ atom fragments
A file is available to justify the presence of each molecule in this subset, i.e, from which natural product it was derived. There are about 440K of these commercially available natural product like molecules, which we think might make an interesting screening library, http://zinc.docking.org/subsets/znplike.
We hope you find this useful!