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 | - |