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Table 3 Results of the PTML regression model

From: MATEO: intermolecular α-amidoalkylation theoretical enantioselectivity optimization. Online tool for selection and design of chiral catalysts and products

Model

Input Varsa

Symbol

Coeff

eeR(%)qrb

S.E.c

td

p-levele

ML

Load(%)qr

V3(cqi)

a1

912.48

258.3259

3.53227

 < 0.05

 

T(oC)qr

V1(cqi)

a2

21.90

18.7647

1.16732

0.24

 

t(h)qr

V2(cqi)

a3

− 194.76

55.2274

− 3.52654

 < 0.05

 

α(Catqi)Cuns

D4(m3qi)2

b1

− 13.21

2.7499

− 4.80465

 < 0.05

 

α(Prodqi)HetNoX

D4(m5qi)4

b2

− 45.02

21.8624

− 2.05905

 < 0.05

 

EA(Prodqi)Csat

D5(m5qi)1

b3

830.06

163.3526

5.08139

 < 0.05

 

EA(Catqi)HetNoX

D5(m3qi)4

b4

− 0.34

0.0949

− 3.62574

 < 0.05

 

χ(Nucqi)Het

D3(m2qi)3

b5

0.22

0.0742

3.01949

 < 0.05

 

χ(Catqi)HetNoX

D3(m3qi)4

b6

− 2024.05

484.4448

− 4.17809

 < 0.05

 

V(Subqi)Tot

D2(m1qi)5

b7

− 178.69

43.4355

− 4.11390

 < 0.05

 

Zv(Catqi)Cuns

D1(m3qi)2

b8

− 1678.05

468.7747

− 3.57965

 < 0.05

 

Zv(Solvqi)Cuns

D1(m4qi)2

b9

− 34.41

11.6896

− 2.94399

 < 0.05

 

Intercept

–

e0

− 0.70

0.5150

− 1.35948

0.18

  1. aInput variables with coefficient bk are the values of shift (Δ) in q-reac vs. r-reac for different properties: α = average atomic polarizability, EA = average atomic Electro Affinity, χ = average atomic Sanderson Electronegativity, Zv = average atomic number
  2. bCoefficients of the variables in the model, the output variable is the Δ in enantiomeric excess ee(%)* of the q-reac with respect to the r-reac when both reactions have been carried out with(R)-catalyst
  3. cStandard error of the coefficients
  4. dStudent t-value
  5. ep-level of error
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Journal of Cheminformatics

ISSN: 1758-2946

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