Skip to main content

Table 1 Size classes of molecules and their definitions

From: Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?

Class

Criteria

Total count in the Mcule database

Reference

Fragment

MW ≤ 250

166.458

[38]

logP ≤ 3.5

rotB ≤ 5

Leadlike

250 ≤ MW ≤ 350

1.234.403

[39]

logP ≤ 3.5

rotB ≤ 7

Druglike

150 ≤ MW ≤ 500

3.745.649

[40]

logP ≤ 5

rotB ≤ 7

PSA < 150

HBD ≤ 5

HBA ≤ 10