Reactivity axis: Difference between revisions

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| B || Reserved1  || Future Use || no matches || example || 5
| B || Reserved1  || Future Use || no matches || example || 5
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| C || PAINS sans mechanism || Worst problem is, PAINS without a clear mechanism matches || pattern_origin_fk =2 || example || 10
| C || PAINS ok || Worst problem is a match with a PAINS with not clear mechanism || pattern_origin_fk =2 || example || 10
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| D || Reserved2 || Future Use || no matches || example || 20
| D || Reserved2 || Future Use || no matches || example || 20

Revision as of 19:44, 3 September 2015

Here we describe the reactivity axis in the ZINC15, particularly in the exported subsets available via the tranche browser.

In the discussion below, ZINC12 standard subsets included: A, B, C, D, E.

The ZINC12 subsets known as "clean" subsets were just A, B, C, D.

The Reactivity Axis

Class Nickname Description How computed Examples internal score
A Anodyne No flags of any kind set pattern_origin_fk is null example 0
B Reserved1 Future Use no matches example 5
C PAINS ok Worst problem is a match with a PAINS with not clear mechanism pattern_origin_fk =2 example 10
D Reserved2 Future Use no matches example 20
E mildly reactive mildly electrophilic or nucleophilic group, including PAINS where these mechanisms have been assigned. pattern_type_fk in (1,2) aldhydes, thiols, michael acceptors, epoxides 30
F Reserved3 Future Use no matches example 40
G reactive electrophile or nucleophile, including PAINS where these mechanisms have been assigned pattern_type in (3,4) alpha halo ketones, alkyl halides. Note includes cancer drugs. 50
H Reserved4 Future use no matches example 60
I Unstable Highly reactive pattern_origin=7 typically reagents, but could be used for covalent binding. e.g. boronic acids 70

other concepts mentioned, must be fit in: chelation, redox, covalent, amphiphilicity

poor derivatizability, optimizability

we never build protomers of H, G, F.

we need to classify pains by assumed mechanism

397 pains never hit any compound in zinc