WATER: Apply Model to Standard Set

Apply a Model to a Standard Data Set!

Please select a model and a standart dataset (this computation might be quite time consuming).

Output datasets will only be kept for ~3 weeks!

Select a standard set:
Select a model:
Number of high rating results:
Number of low rating results:

Available datasets:

CHC:
This is a set of ~X15 000 compounds available from the electronic stockroom in Novartis Pharma. The compounds contain only standard atoms and have molecular weights below 650g/mol.
Computing the scoring function for this dataset takes ~X.X hours!
Fast TP:
This is a set of ~125 000 compounds available from fast delivering third party companies. The compounds contain only standard atoms and have molecular weights below 650g/mol.
Computing the scoring function for this dataset takes ~1.0 hours!
Rest TP:
This is a set of ~1 million compounds available from third party companies. The compounds contain only standard atoms and have molecular weights below 650g/mol.
Computing the scoring function for this dataset takes ~8.5 hours!
STest:
This is a set of 1000 compounds just for test usage.
Computing the scoring function for this dataset takes 60 sec.


Page Owner: Alberto Gobbi