Reactivity axis: Difference between revisions

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{| class="wikitable"
{| class="wikitable"
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! Class !! Nickname !! Description / How computed
! Class !! Nickname !! Description || How computed
|-
|-
| A ||  Anodyne ||  No flags of any kind set
| A ||  Anodyne ||  No flags of any kind set || no pattern matches whatsoever
|-
|-
| 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 || complex, requires representative in A
|-
|-
| 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 || extended conjugated system, pattern_type = 5
| D || Any PAINS || Any pains pattern not covered in E,F,G,H || pattern_type= 8 (PAINS)
|-
|-
| D || Any PAINS || Any pains pattern not covered in E,F,G,H
| E || mildly electrophilic or nucleophilic || aldhydes, thiols, michael acceptors, epoxides || pattern_type in (1,2)
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|-
| E || mildly electrophilic or nucleophilic || aldhydes, thiols, michael acceptors, epoxides
| F || strongly electrophilic or nucleophilic || alpha halo ketones, alkyl halides.  Note includes cancer drugs. || pattern_type in (3,4)
|-
|-
| F || strongly electrophilic or nucleophilic || alpha halo ketones, alkyl halides
| G || unstable in buffer || typically reagents, but could be used for covalent binding. e.g. boronic acids || pattern_type = 10
|-
|-
| 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 || pattern_type = 14
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| H || nonsensical || idea from the PAINS papers  
|}
|}


[[Category:ZINC15]]
[[Category:ZINC15]]
[[Category:PAINS]]
[[Category:PAINS]]

Revision as of 18:20, 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 no pattern matches whatsoever
B Unnecessarily complex The worst feature is the molecules are over decorated e.g. too many chlorides complex, requires representative in A
C Chromophore Worst problem is a chromophore that could interfere with some asays extended conjugated system, pattern_type = 5 D Any PAINS Any pains pattern not covered in E,F,G,H pattern_type= 8 (PAINS)
E mildly electrophilic or nucleophilic aldhydes, thiols, michael acceptors, epoxides pattern_type in (1,2)
F strongly electrophilic or nucleophilic alpha halo ketones, alkyl halides. Note includes cancer drugs. pattern_type in (3,4)
G unstable in buffer typically reagents, but could be used for covalent binding. e.g. boronic acids pattern_type = 10
H nonsensical idea from the PAINS papers pattern_type = 14
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