Detect
Drug Pattern
in test-compounds and select the
most useful ones,
before screening them all.
 

Case study: Analysing compound databases

Buying compounds from external suppliers increases the size of in-house database and can yield to further hits in HTS campaigns. But only a small amount of substances have suitable features to become a drug. MolScores-Drugs revealed that up to 80% of the compounds offered are not useful for pharmaceutical customers. Here are three examples of our observations:

Supplier database with 33.277 compounds
Supplier database with 245.912 compounds
Supplier database with 304.642 compounds

The database has 33.277 compounds. As many as 72% had a MolScore-Drugs result of lower than 0,5 and are therefore unlikely to suit the customer’s needs. A further 18% can also be excluded. The decision threshold is set by the customer, who can incorporate the results via SDF-file import into his own software.

Analysis of supplier database (245.912 compounds)

56%

16%

10%

18%

MolScore-Drugs

  0                                  0,5                                      1

Analysis of supplier database (304.642 compounds)

66%

12%

9%

13%

Number of molecules per row

MolScore-Drugs

  0                                  0,5                                  1

33.277 compounds

245.912 compounds

Analysis of supplier database (33.277 compounds)

The database has 245.912 compounds. 78% had a MolScore-Drugs result lower than 0,5 and are therefore unlikely to suit the customer’s needs.

Number of molecules per row

63%

11%

14%

12%

Number of molecules per row

MolScore-Drugs

  0                                  0,5                                  1

304.642 compounds

The database has 304.642 compounds. The supplier advertised the recent addition of drug-like molecules by using rules of thumb like “Rule of 5”  for selecting compounds. This can be seen in the graphic by an increase in the region 0,8-1,0. However, in our test as many as 74% had a MolScore-Drugs result lower than 0,5 and are consequently unlikely to suit the customer’s needs.