Proof of principle: Detecting compounds with antibiotic activity

We examined whether MolScore-Antibiotics could find drugs with antibiotic activity in the Top 202 Drug Reference Database. We calculated the MolScore-Antibiotics results of all molecules, ranked them and set the threshold of antibiotic/non-antibiotic to the factor 0.996. Our prediction gave the following results:

83%

10%

7%

• 188 (93%) from 202 drugs have been correctly predicted.
• All antibiotics could have been detected, e.g. all antibiotics had a MolScore-Antibiotics higher than 0.996.
• Only 7 % have been predicted incorrectly as false positives; MolScore-Antibiotics detected “antibiotic patterns” in fourteen molecules.
• MolScore-Antibiotics detected all antibiotics, regardless of substance-classes, mechanism of action or molecular weight.

Top 202 Drug Reference Database

Molecular weight

Detected antibiotical substance-classes

Macrolides: Erythromycin, Clarithromycin, Azithromycin

Lincosamide: Clindamycin

Penicillin derivatives / beta-lactam antibiotics: Amoxicillin, Ampicillin

Tetracyclines: Doxycycline, Tetracycline, Minocycline

Aminoglycosides: Neomycin, Tobramycin

Cephalosporins: Cefaclor, Loracarbef, Cefdinir, Cefadroxil, Cefprozil, Cefuroxime, Cefixime

Others: Nystatin (antifungal), Mupirocin

All antibiotic drugs in the Top 202 Drug Reference Database had a MolScore-Antibiotics score of 1, except of Mupirocin, which had a factor of 0.996.

further examples

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 all drugs
of the last six years having US sales
in excess of
US-$ 0.5 billion
per year.
It contains 202 drugs, 20 of them are used as antibiotics.
 

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

 An expert system to calculate oral bioavailability in humans.