ZINC15:update policy

vendor catalogs

• We update between 10 and 30 catalogs per month.
• Our policy is the 90/90 rule: to have 90% of compounds updated within the last 90 days.
• We aim to update 90% of catalogs within one year.

Purchasability policy.

• any catalog where the typical price exceeds $100/sample, we may at our discretion demote to "Boutique", i.e. too expensive for routine speculative use.
• any vendor that does not respond efficiently to purchase requests or catalog update requests may be removed from ZINC.

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.