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Table 1 List of properties and flags that are automatically calculated when importing new molecules

From: Mining collections of compounds with Screening Assistant 2

Type Name Description Ref.
SMARTS Reactive Reactive compounds (15) [12]
  Warhead Warhead compounds (20) [12]
  PAINS <15 Pan Assay Interference Compounds (409) [13]
  PAINS <150 Pan Assay Interference Compounds (55) [13]
  PAINS >150 Pan Assay Interference Compounds (16) [13]
Flags RO5 Lipinski’s rule of 5 * [14]
  RO3 Fragment rule of 3 * [40]
  Exotic Unrecognised atom type * -
  Salt Disconnected structures -
Descriptors Weight Molecular weight -
  LogP Caculated logP * -
  Heavy atoms Number of heavy atoms -
  HBA Number of hydrogen bond acceptors * -
  HBD Number of hydrogen bond donors * -
  Halogens Number of halogen atoms -
  Rot. Bonds Number of rotatable bonds * -
  Ring count Number of rings (SSSR) -
  Max Ring size Maximum size of rings -
  1. The definition of descriptors marked by an asterisk is handler-specific.