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Table 1 Molecular descriptors used in this work

From: Development and experimental test of support vector machines virtual screening method for searching Src inhibitors from large compound libraries

Descriptor class No of descriptors in class Descriptors
Simple molecular properties [53] 18 Number of C,N,O,P,S, Number of total atoms, Number of rings, Number of bonds, Number of non-H bonds, Molecular weight,, Number of rotatable bonds, number of H-bond donors, number of H-bond acceptors, Number of 5-member aromatic rings, Number of 6-member aromatic rings, Number of N heterocyclic rings, Number of O heterocyclic rings, Number of S heterocyclic rings.
Chemical properties [54] 3 Sanderson electronegativity, Molecular polarizability, aLogp
Molecular Connectivity and shape [53, 55] 35 Schultz molecular topological index, Gutman molecular topological index, Wiener index, Harary index, Gravitational topological index, Molecular path count of length 1–6, Total path count, Balaban Index J, 0-2th valence connectivity index, 0-2th order delta chi index, Pogliani index, 0-2th Solvation connectivity index, 1-3th order Kier shape index, 1-3th order Kappa alpha shape index, Kier Molecular Flexibility Index, Topological radius, Graph-theoretical shape coefficient, Eccentricity, Centralization, Logp from connectivity.
Electro-topological state [53, 56] 42 Sum of Estate of atom type sCH3, dCH2, ssCH2, dsCH, aaCH, sssCH, dssC, aasC, aaaC, sssC, sNH3, sNH2, ssNH2, dNH, ssNH, aaNH, dsN, aaN, sssN, ddsN, aOH, sOH, ssO, sSH; Sum of Estate of all heavy atoms, all C atoms, all hetero atoms, Sum of Estate of H-bond acceptors, Sum of H Estate of atom type HsOH, HdNH, HsSH, HsNH2, HssNH, HaaNH, HtCH, HdCH2, HdsCH, HaaCH, HCsats, HCsatu, Havin, Sum of H Estate of H-bond donors