Detecting blockbusters

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?

Blockbusters
Drugs
have sales
in excess of
US-$ one billion
in a year.
 

Top 100 Drugs Drugs which had
 US sales
in excess of
US-$ 0.5 billion
in a year.
 

Top 202
Drug Reference Database
The database contains 202 drugs.
All of them had
 US sales
in excess of
US-$ 0.5 billion per year.
 

Calculated MolScore of Top 202 drugs

 4%

12%

84%

MolScore-Drugs

  0                                  0,5                                    1

Classification of
Top 202 drugs

Number of molecules per row

Results:

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.