ZINC15:update policy

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vendor catalogs

We update between 10 and 30 catalogs per month.

3D models

We build 10,000 3D molecules per day, 24/7/365.

Ramp up period, through end 2015

Catalogs are current as of mid Aug 2015. We are on a break now, but we will resume and be caught up by Nov 1.

We will prioritize building 3D models as follows:

  • compounds in ChEMBL < 600 Da & < 10uM
  • in-stock compounds < 300 Da & Mild reactivity
  • drugs, metabolites, NPs < 400

When the above is complete, we will move on to:

  • On-demand or better, < 400 Da.
  • bioactive < 600 Da.

Fixing broken molecules

Any time you find a problematic functional group, e.g. incorrectly protonated indoles, non-linear acetylenes, etc, we can quickly (within one day):

  • delete the problematic and suspected problematic 3D molecules
  • prioritize to rebuild just these 3D molecules
  • help you create a custom dockable database to test the fix
  • if you agree the problem is fixed, we will scale up fix the problem globally

Tranche Exports

The pre-prepared exports are created on an ongoing basis. It takes a minimum of one week and realistically more like 2 weeks re-export all 3D tranches. Generally, we expect to be re-exporting each of the 121 tranches in 3D (and 2D) once a month but not more.