Reactivity axis

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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 aka no-PAINS No flags of any kind set pattern_origin_fk is null example 0
B Reserved1 Future Use no matches example 5
C ZINC clean aka 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