Reactivity axis

From DISI
Revision as of 19:44, 3 September 2015 by Frodo (talk | contribs) (→‎The Reactivity Axis: asdf)
Jump to navigation Jump to search

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