Table 1.

Descriptor results for all compounds.

Descriptor changed Dataset[a]	# of samples	Mean descriptor change	ΔT m/Δdescriptor [°C]	±SEM [°C]	p value[b]
Fluorine atoms PATENTS dataset Schultes In‐House Karthikeyan	17 297 24 41	1.29 1.3 1.8	1.2 −0.77 −3.9	±0.3 ±7.3 ±7.7	<0.0001 n.s. n.s.
Chlorine atoms PATENTS dataset Schultes In‐House Karthikeyan	9893 9 188	1.04 1.0 1.0	6.2 −10 7.0	±0.4 ±14 ±3.4	<0.0001 n.s. <0.05
Bromine atoms PATENTS dataset Schultes In‐House Karthikeyan	2804 16 128	1.02 1.0 1.2	14 47 20	±0.8 ±9.0 ±4.1	<0.0001 <0.001 <0.0001
Iodine atoms PATENTS dataset Schultes In‐House Karthikeyan	400 1 8	1.02 1.0 1.0	20 10 39	±2.2 NA ±3.2	<0.0001 n.s. <0.05
H‐bond donors PATENTS dataset Schultes In‐House Karthikeyan	12 889 36 46	1.02 1.1 1.1	23 44 25	±0.5 ±7.7 ±9.0	<0.0001 <0.0001 <0.05
H‐bond acceptors PATENTS dataset Schultes In‐House Karthikeyan	24 358 13 263	1.16 1.0 1.7	11 36 12	±0.3 ±13 ±3.1	<0.0001 <0.05 <0.0001
Rotatable bonds PATENTS dataset Schultes In‐House Karthikeyan	68 531 61 155	1.27 1.3 2.0	−7.3 −16 −6.0	±0.2 ±4.9 ±4.3	<0.0001 <0.0001 <0.001
logP calc PATENTS dataset Schultes In‐House Karthikeyan	24 818 103 390	0.92 0.5 0.7	4.6 −2.0 2.9	±0.4 ±3.7 ±2.2	<0.0001 n.s. n.s.

[a] The PATENTS dataset comprises the ∼275 000 compound dataset we used in the study; the Schultes In‐House and Karthikeyan datasets are those used in the Schultes study.16 [b] n.s.=non‐significant (p>0.05).