RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions

Table 1 Comparing RegioSQM implementations

Methodology	Corr/Semi/Fail	Median CPU time (s)\(^{\text{a}}\)	Mean CPU time (s)\(^{\text{a}}\)	Total CPU time (h)\(^{\text{a,b}}\)
RegioSQM18	488/30/17	42	127	10
GFN1-xTB/methanol	486/27/22	60	230	17
FF Optimization	485/29/21	33	110	8
Tautomers (canonical RDKit)	477/28/30	33	110	8
Tautomers (lowest energy)	483/27/25	39	163	12
Tautomers (15 kcal/mol)	496/21/18	49	223	17

The last entry corresponds to RegioSQM20. For the generation of the conformers, a random seed of 90 was used. Furthermore, the RegioSQM18 and GFN1-xTB/methanol entries uses ETversion=1 and otherwise ETversion=2. Corr/Semi/Fail is defined in Fig. 4
\(^{\text{a}}\)4 cores/molecule (Intel(R) Xeon(R) CPU X5550 @ 2.67GHz). \(^{\text{b}}\)Two molecules running in parallel

ISSN: 1758-2946