Reactivity axis: Difference between revisions
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| A || Anodyne || No flags of any kind set | | A || Anodyne || No flags of any kind set | ||
|- | |- | ||
| B | Unnecessarily complex || The worst feature is the molecules are over decorated e.g. too many chlorides | | B || Unnecessarily complex || The worst feature is the molecules are over decorated e.g. too many chlorides | ||
|- | |- | ||
| C || Chromophore || Worst problem is a chromophore that could interfere with some asays | | C || Chromophore || Worst problem is a chromophore that could interfere with some asays | ||
Revision as of 18:13, 21 July 2015
Here we describe the "clean" axis in the exported subsets of ZINC15.
Traditionally, ZINC standard subsets included: A, B, C, D, E.
ZINC "clean" subsets were just A, B, C, D.
The Clean Axis
| Class | Nickname | Description / How computed |
|---|---|---|
| A | Anodyne | No flags of any kind set |
| B | Unnecessarily complex | The worst feature is the molecules are over decorated e.g. too many chlorides |
| C | Chromophore | Worst problem is a chromophore that could interfere with some asays |
| D | Any PAINS | Any pains pattern not covered in E,F,G,H |
| E | mildly electrophilic or nucleophilic | aldhydes, thiols, michael acceptors, epoxides |
| F | strongly electrophilic or nucleophilic | alpha halo ketones, alkyl halides |
| G | unstable in buffer | typically, reagents used in synthesis, but could be used for covalent binding. e.g. boronic acids |
| H | nonsensical | idea from the PAINS papers |