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Table 1 All the D[TBI]cj descriptors that entered in the PTML-MLP model

From: Perturbation-theory machine learning for mood disorders: virtual design of dual inhibitors of NET and SERT proteins

Symbola

Codeb

Definitionc

D[SM(Hyd)1]tp

DTBI01

Spectral moment based on the hydrophobicity contributions of path subgraphs formed by one bond.

D[SM(Mol)2]tp

DTBI02

Spectral moment weighted by the molar refractivity in path subgraphs formed by two bonds.

D[e(Ch)6]tp

DTBI03

Bond connectivity index derived from chain (ring) subgraphs formed by six bonds.

D[NX(P)2]tp

DTBI04

Normalized atom connectivity index derived from path subgraphs formed by two bonds.

D[NXv(P)6]tp

DTBI05

Normalized valence connectivity index derived from path subgraphs formed by six bonds.

D[Ne(P)4]tp

DTBI06

Normalized bond connectivity index derived from path subgraphs formed by four bonds.

D[SM(Hyd)3]ai

DTBI07

Spectral moment based on the hydrophobicity contributions in cluster and/or chain (ring) subgraphs formed by three bonds.

D[NSM(Psa)1]ai

DTBI08

Normalized spectral moment weighted by the polar surface area in path subgraphs formed by one bond.

D[NSM(Mol)1]ai

DTBI09

Normalized spectral moment weighted by the molar refractivity in path subgraphs formed by one bond.

D[NSM(Gas)3]ai

DTBI10

Normalized spectral moment weighted by the Gasteiger-Marsili charges in cluster and/or chain (ring) subgraphs formed by three bonds.

D[NX(P)6]ai

DTBI11

Normalized atom connectivity index derived from path subgraphs formed by six bonds.

D[NXv(C)5]ai

DTBI12

Normalized valence connectivity index derived from cluster subgraphs formed by five bonds.

D[Ne(P)1]ai

DTBI13

Normalized bond connectivity index derived from path subgraphs formed by one bond.

D[Ne(P)2]ai

DTBI14

Normalized bond connectivity index derived from path subgraphs formed by two bonds.

D[Ne(PC)5]ai

DTBI15

Normalized bond connectivity index derived from path-cluster subgraphs formed by five bonds.

  1. aAmong all the D[TBI]cj descriptors, the ones ending with “tp” depend on both the chemical structure and the target protein against which a chemical was experimentally tested while the others ending with “ai” consider the chemical structure and the information regarding a defined assay protocol. bCodes for the D[TBI]cj descriptors. Such codes will be used instead of symbols when analyzing the physicochemical and structural interpretations of the D[TBI]cj descriptors. cThe number of bonds in each fragment/subgraph is obtained without considering the bond multiplicity
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BMC Chemistry

ISSN: 2661-801X

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