A good expert system must be able to detect blockbusters, despite their structural diversity. We have used the Top 202 Drug Reference Database and analysed MolScores-Drugs ability to detect blockbusters.
Can all Top 202 drugs be detected by MolScore-Drugs?
Calculated MolScore of Top 202 drugs
0 0,5 1
Top 202 drugs
Number of molecules per row
By setting the decision threshold of drugs/non-drugs to 0.3, all blockbusters (100%) have been classified correctly as drugs.
By setting the decision threshold of drugs/non-drugs to 0.5, 193 compounds from 202 (96%) have been correctly predicted. The prioritisation result from the expert system shows that not all of these drugs possess excellent ADME/Tox characteristics.
Customer benefit: prioritisation and selection of compounds from external suppliers.