We update between 10 and 30 catalogs per month.
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
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.