Topological Features in Profiling the Antimalarial Activity Landscape of Anilinoquinolines: A Multipronged QSAR Study

Table 4

Information content of descriptors identified from CP-MLR and GA approaches.

S. no.	Descriptor	Class^a	FS^b		Information content^c
1	MATS4m	2D-Auto	C	G	Moran autocorrelation—lag 4, weighted by atomic masses
2	MATS8m			G	Moran autocorrelation—lag 8, weighted by atomic masses
3	MATS5e			G	Moran autocorrelation—lag 5, weighted by atomic Sanderson electronegativities
4	MATS7e		C	G	Moran autocorrelation—lag 7, weighted by atomic Sanderson electronegativities
5	nNR2	Funct		G	Number of tertiary amines (aliphatic)
6	H-047	ACF		G	H attached to C1(sp3), C0(sp2)
7	H-052		C	G	H attached to C0(sp3) with 1X attached to next C
8	RDF085p	RDF	C		Radial distribution function—8.5, weighted by atomic polarizabilities
9	Mor15m	3D-Morse		G	3D-MoRSE—signal 15, weighted by atomic masses
10	Mor17p			G	3D-MoRSE—signal 17, weighted by atomic polarizabilities
11	Mor30p		C	G	3D-MoRSE—signal 30, weighted by atomic polarizabilities
12	E1m	WHIM	C		1st component accessibility directional WHIM index, weighted by atomic masses
13	E2m		C		2nd component accessibility directional WHIM index, weighted by atomic masses
14	R6m	GETAWAY	C		R autocorrelation of lag 6, weighted by atomic masses
15	R7m		C	G	R autocorrelation of lag 7, weighted by atomic masses
16	R7m+		C		R maximal autocorrelation of lag 7, weighted by atomic masses
17	R6e+			G	R maximal autocorrelation of lag 6, weighted by atomic Sanderson electronegativities
18	RTe+		C		R maximal index, weighted by atomic Sanderson electronegativities

^aDescriptor class: 2D-Auto: 2D autocorrelations; Funct: Functional; ACF: atom-centered fragments; RDF: radial distribution function; 3D-Morse: 3D molecule representation of structures based on electron diffraction signals; WHIM: Weighted Holistic Invariant Molecular descriptors (E1m, E2m); GETAWAY: GEometry, Topology, and Atom-Weights AssemblY.
^bFeature selection approach involved in descriptor identification, C for CP-MLR and G for GA.
^cSee [30] for more details.