Changes in Dragon 5.5 blocks

The Dragon 5.5 block n.2 Topological descriptors was renamed as Topological indices and was divided into six sub-blocks:

▪	Vertex degree-based indices

▪	Distance-based indices

▪	MTI indices

▪	Path/walk indices

▪	E-state indices

▪	Centric indices

A few descriptors of the old block n. 2 Topological descriptors were moved elsewhere and, in almost all the cases, with a different label:

ID 5.5	Symbol 5.5	Symbol 6.0	Block 6.0	Sub-block 6.0
62	VDA	AVS_D	2D matrix-based descriptors	Topological distance matrix (D)
70	W	Wi_D	2D matrix-based descriptors	Topological distance matrix (D)
71	WA	WiA_D	2D matrix-based descriptors	Topological distance matrix (D)
72	Har	Wi_H2	2D matrix-based descriptors	Reciprocal squared distance matrix (H2)
73	Har2	H_D	2D matrix-based descriptors	Topological distance matrix (D)
74	QW	QW_L	2D matrix-based descriptors	Topological distance matrix (D)
75	TI1	TI1_L	2D matrix-based descriptors	Laplace matrix (L)
76	TI2	TI2_L	2D matrix-based descriptors	Laplace matrix (L)
77	STN	STN_L	2D matrix-based descriptors	Laplace matrix (L)
78	HyDp	HyWi_D	2D matrix-based descriptors	Topological distance matrix (D)
80	w	Wi_Dt	2D matrix-based descriptors	Detour matrix (Dt)
81	ww	HyWi_Dt	2D matrix-based descriptors	Detour matrix (Dt)
83	D/D	Wi_D/Dt	2D matrix-based descriptors	Distance / detour matrix (D/Dt)
85	WhetZ	Wi_Dz(Z)	2D matrix-based descriptors	Barysz matrix weighted by atomic number (Dz(Z))
86	Whetm	Wi_Dz(m)	2D matrix-based descriptors	Barysz matrix weighted by mass (Dz(m))
87	Whetv	Wi_Dz(v)	2D matrix-based descriptors	Barysz matrix weighted by Van der Waals volume (Dz(v))
88	Whete	Wi_Dz(e)	2D matrix-based descriptors	Barysz matrix weighted by Sanderson electronegativity (Dz(e))
89	Whetp	Wi_Dz(p)	2D matrix-based descriptors	Barysz matrix weighted by polarizability (Dz(p))
90	J	J_D	2D matrix-based descriptors	Topological distance matrix (D)
91	JhetZ	J_Dz(Z)	2D matrix-based descriptors	Barysz matrix weighted by atomic number (Dz(Z))
92	Jhetm	J_Dz(m)	2D matrix-based descriptors	Barysz matrix weighted by mass (Dz(m))
93	Jhetv	J_Dz(v)	2D matrix-based descriptors	Barysz matrix weighted by Van der Waals volume (Dz(v))
94	Jhete	J_Dz(e)	2D matrix-based descriptors	Barysz matrix weighted by Sanderson electronegativity (Dz(e))
95	Jhetp	J_Dz(p)	2D matrix-based descriptors	Barysz matrix weighted by polarizability (Dz(p))
100	S0K	S0K	Information indices	Basic descriptors
122 – 131	D\Dr03 – D\Dr12	D\Dtr03 – D\Dtr12	Ring descriptors	Basic descriptors
132 – 167	T(N..N) – T(I..I)	T(N..N) – T(I..I)	2D Atom Pairs	Weighted topological atom pairs

The block n. 3 Walk and path counts was divided into five different sub-blocks:

▪	Walk counts

▪	Self-returning walk counts

▪	Path counts

▪	Multiple path counts

▪	ID numbers

These can be now calculated as integer numbers or by applying the transformation logarithmic (i.e., ln(1 + x)) depending on the specific setting chosen by the user. Dragon default is application of logarithmic transformation.

The block n. 4 Connectivity indices was divided into four sub-blocks and now includes a new set of molecular descriptors:

▪	Kier-Hall molecular connectivity indices

▪	Solvation connectivity indices

▪	Randic-like indices (partly NEW)

▪	Pseudo-connectivity indices (NEW)

The block n. 5 Information indices was divided into two sub-blocks:

▪	Basic descriptors

▪	Indices of neighborhood symmetry

The block n. 6 2D autocorrelations was divided into five sub-blocks and now includes a new set of molecular descriptors:

▪	Broto-Mareau autocorrelations

▪	Centred Broto-Moreau autocorrelations (NEW)

▪	Moran autocorrelations

▪	Geary autocorrelations

▪	Topological charge autocorrelations (Old block n. 9 Topological charge indices)

The block n. 7 Edge adjacency indices was largely extended by introduction of indices from unsymmetrical weighted edge adjacency matrices in addition to indices from augmented edge adjacency matrices. Moreover, a basic set of spectral indices is now calculated from all the defined edge matrices. This block was divided into four sub-blocks:

▪	Spectral indices (NEW)

▪	Connectivity-like indices (Extended set)

▪	Spectral moments (Extended set)

▪	Eigenvalues (Extended set)

The block n. 8 Burden eigenvalues was extended by also including eigenvalues from Burden matrix based on ionization potential and topological intrinsic state as the atom weighting scheme. It was divided into two sub-blocks:

▪	Largest eigenvalues

▪	Smallest eigenvalues

The block n. 9 Topological charge indices no longer exists. It is now a sub-block of the block 2D Autocorrelations with the novel name Topological charge autocorrelations.

The block n. 10 Eigenvalue-based indices no longer exists. It was largely extended by application of basic spectral operators to a number of graph-theoretical matrices. The eigenvalue-based indices of Dragon 5.5 are now located in the block 2D matrix-based descriptors, most of them with a different label. The correspondence between Dragon 5.5 eigenvalue-based indices and those of Dragon 6.0 is reported below.

Dragon 5.5 eigenvalue-based indices in Dragon 6.0.

ID 5.5	Symbol 5.5	Symbol 6.0	Block 6.0	Sub-block 6.0
583	LP1	SpMax_A	2D matrix-based descriptors	Adjacency matrix (A)
584	Eig1Z	SpMax_Dz(Z)	2D matrix-based descriptors	Barysz matrix weighted by atomic number (Dz(Z))
585	Eig1m	SpMax_Dz(m)	2D matrix-based descriptors	Barysz matrix weighted by mass (Dz(m))
586	Eig1v	SpMax_Dz(v)	2D matrix-based descriptors	Barysz matrix weighted by Van der Waals volume (Dz(v))
587	Eig1e	SpMax_Dz(e)	2D matrix-based descriptors	Barysz matrix weighted by Sanderson electronegativity (Dz(e))
588	Eig1p	SpMax_Dz(p)	2D matrix-based descriptors	Barysz matrix weighted by polarizability (Dz(p))
589	SEigZ	SM1_Dz(Z)	2D matrix-based descriptors	Barysz matrix weighted by atomic number (Dz(Z))
590	SEigm	SM1_Dz(m)	2D matrix-based descriptors	Barysz matrix weighted by mass (Dz(m))
591	SEigv	SM1_Dz(v)	2D matrix-based descriptors	Barysz matrix weighted by Van der Waals volume (Dz(v))
592	SEige	SM1_Dz(e)	2D matrix-based descriptors	Barysz matrix weighted by Sanderson electronegativity (Dz(e))
594	AEigZ	SpAbs_Dz(Z)	2D matrix-based descriptors	Barysz matrix weighted by atomic number (Dz(Z))
595	AEigm	SpAbs_Dz(m)	2D matrix-based descriptors	Barysz matrix weighted by mass (Dz(m))
596	AEigv	SpAbs_Dz(v)	2D matrix-based descriptors	Barysz matrix weighted by Van der Waals volume (Dz(v))
597	AEige	SpAbs_Dz(e)	2D matrix-based descriptors	Barysz matrix weighted by Sanderson electronegativity (Dz(e))
598	AEigp	SpAbs_Dz(p)	2D matrix-based descriptors	Barysz matrix weighted by polarizability (Dz(p))
599	VEA1	VE1_A	2D matrix-based descriptors	Adjacency matrix (A)
600	VEA2	VE2_A	2D matrix-based descriptors	Adjacency matrix (A)
601	VRA1	VR1_A	2D matrix-based descriptors	Adjacency matrix (A)
602	VRA2	VR2_A	2D matrix-based descriptors	Adjacency matrix (A)
603	VED1	VE1_D	2D matrix-based descriptors	Topological distance matrix (D)
604	VED2	VE2_D	2D matrix-based descriptors	Topological distance matrix (D)
605	VRD1	VR1_D	2D matrix-based descriptors	Topological distance matrix (D)
606	VRD2	VR2_D	2D matrix-based descriptors	Topological distance matrix (D)
607	VEZ1	VE1_Dz(Z)	2D matrix-based descriptors	Barysz matrix weighted by atomic number (Dz(Z))
608	VEZ2	VE2_Dz(Z)	2D matrix-based descriptors	Barysz matrix weighted by atomic number (Dz(Z))
609	VRZ1	VR1_Dz(Z)	2D matrix-based descriptors	Barysz matrix weighted by atomic number (Dz(Z))
610	VRZ2	VR2_Dz(Z)	2D matrix-based descriptors	Barysz matrix weighted by atomic number (Dz(Z))
611	VEm1	VE1_Dz(m)	2D matrix-based descriptors	Barysz matrix weighted by mass (Dz(m))
612	VEm2	VE2_Dz(m)	2D matrix-based descriptors	Barysz matrix weighted by mass (Dz(m))
613	VRm1	VR1_Dz(m)	2D matrix-based descriptors	Barysz matrix weighted by mass (Dz(m))
614	VRm2	VR2_Dz(m)	2D matrix-based descriptors	Barysz matrix weighted by mass (Dz(m))
615	VEv1	VE1_Dz(v)	2D matrix-based descriptors	Barysz matrix weighted by Van der Waals volume (Dz(v))
616	VEv2	VE2_Dz(v)	2D matrix-based descriptors	Barysz matrix weighted by Van der Waals volume (Dz(v))
617	VRv1	VR1_Dz(v)	2D matrix-based descriptors	Barysz matrix weighted by Van der Waals volume (Dz(v))
618	VRv2	VR2_Dz(v)	2D matrix-based descriptors	Barysz matrix weighted by Van der Waals volume (Dz(v))
619	VEe1	VE1_Dz(e)	2D matrix-based descriptors	Barysz matrix weighted by Sanderson electronegativity (Dz(e))
620	VEe2	VE2_Dz(e)	2D matrix-based descriptors	Barysz matrix weighted by Sanderson electronegativity (Dz(e))
621	VRe1	VR1_Dz(e)	2D matrix-based descriptors	Barysz matrix weighted by Sanderson electronegativity (Dz(e))
622	VRe2	VR2_Dz(e)	2D matrix-based descriptors	Barysz matrix weighted by Sanderson electronegativity (Dz(e))
623	VEp1	VE1_Dz(p)	2D matrix-based descriptors	Barysz matrix weighted by polarizability (Dz(p))
624	VEp2	VE2_Dz(p)	2D matrix-based descriptors	Barysz matrix weighted by polarizability (Dz(p))
625	VRp1	VR1_Dz(p)	2D matrix-based descriptors	Barysz matrix weighted by polarizability (Dz(p))
626	VRp2	VR2_Dz(p)	2D matrix-based descriptors	Barysz matrix weighted by polarizability (Dz(p))

The block n. 11 Randic molecular profile was divided into two sub-blocks:

▪	Molecular profiles

▪	Shape profiles

The block n. 12 Geometrical descriptors was divided into four sub-blocks:

▪	Size indices

▪	Shape indices

▪	Delocalization-degree indices

▪	COMMA descriptors

Some of the indices originally included in this block are now located in the novel block of 3D Matrix-based descriptors, with a different label. They are listed in the table below.

Moreover, the set of substructure descriptors, which are defined as the sum of geometrical distances between pairs of atom types, are now located in the novel block of 3D Atom Pairs, with the name Weighted geometrical atom pairs

Dragon 5.5 geometrical descriptors that were placed in other blocks of Dragon 6.0.

ID 5.5	Symbol 5.5	Symbol 6.0	Block 6.0	Sub-block 6.0
668	W3D	Wi_G	3D matrix-based descriptors	Geometrical distance matrix (G)
669	J3D	J_G	3D matrix-based descriptors	Geometrical distance matrix (G)
670	H3D	H_G	3D matrix-based descriptors	Geometrical distance matrix (G)
671	AGDD	AVS_G	3D matrix-based descriptors	Geometrical distance matrix (G)
672	DDI	Wi_G/D	3D matrix-based descriptors	Distance/distance matrix (G/D)
673	ADDD	AVS_G/D	3D matrix-based descriptors	Distance/distance matrix (G/D)
682	FDI	SpMaxA_G/D	3D matrix-based descriptors	Distance/distance matrix (G/D)
685	SEig	SpAbs_G/D	3D matrix-based descriptors	Distance/distance matrix (G/D)
706 – 741	G(N..N) – G(I..I)	G(N..N) – G(I..I)	3D Atom Pairs	Weighted geometrical atom pairs

The block n. 13 RDF descriptors was extended from 150 to 210 indices and the block n. 14 3D-MoRSE descriptors from 160 to 224 indices, including also indices calculated on the basis of ionization potential and topological intrinsic state as the atom weighting scheme. These blocks were also divided into a number of sub-blocks according to the atom weighting scheme used for their calculation:

▪	Unweighted

▪	Weighted by mass

▪	Weighted by van der Waals volume

▪	Weighted by Sanderson electronegativity

▪	Weighted by polarizability

▪	Weighted by ionization potential (NEW)

▪	Weighted by I-state (NEW)

In the block n. 15 WHIM descriptors, all the indices derived from the electrotopological state (s) as the atom weighting scheme were replaced with those calculated from the topological I-state (s) and indices based on the first ionization potential were added (i). This block was also divided into two sub-blocks:

▪	Directional descriptors

▪	Global descriptors

The block n. 16 GETAWAY descriptors was enlarged from 197 to 273 by introduction of the indices calculated from the ionization potential and the topological I-state as the atom weighting scheme. This block was also divided into three sub-blocks:

▪	Basic descriptors

▪

H-indices

▪

R-indices

In the block n. 18 Atom-centred fragments five undefined molecular descriptors were deleted from the list.

The block n. 20 Molecular properties now includes some new molecular descriptors related to the total molecular volume and surface area of donor and acceptor atoms, a novel index of unsaturation and the packing density index. Moreover, some indices were moved to the novel block of Drug-like indices. These are listed below.

Dragon 5.5 descriptors of the block Molecular properties moved to the block Drug-like indices in Dragon 6.0.

ID 5.5	Symbol 5.5	Symbol 6.0	Block 6.0	Sub-block 6.0
1645	LAI	cRo5	Drug-like indices	Basic indices
1646	GVWAI-80	CMC-80	Drug-like indices	Basic indices
1647	GVWAI-50	CMC-50	Drug-like indices	Basic indices
1648	Inflammat-80	Inflammat-80	Drug-like indices	Basic indices
1649	Inflammat-50	Inflammat-50	Drug-like indices	Basic indices
1650	Depressant-80	Depressant-80	Drug-like indices	Basic indices
1651	Depressant-50	Depressant-50	Drug-like indices	Basic indices
1652	Psychotic-80	Psychotic-80	Drug-like indices	Basic indices
1653	Psychotic-50	Psychotic-50	Drug-like indices	Basic indices
1654	Hypertens-80	Hypertens-80	Drug-like indices	Basic indices
1655	Hypertens-50	Hypertens-50	Drug-like indices	Basic indices
1656	Hypnotic-80	Hypnotic-80	Drug-like indices	Basic indices
1657	Hypnotic-50	Hypnotic-50	Drug-like indices	Basic indices
1658	Neoplastic-80	Neoplastic-80	Drug-like indices	Basic indices
1659	Neoplastic-50	Neoplastic-50	Drug-like indices	Basic indices
1660	Infective-80	Infective-80	Drug-like indices	Basic indices
1661	Infective-50	Infective-50	Drug-like indices	Basic indices

The blocks n. 21 2D Binary fingerprints and n. 22 2D Frequency fingerprints no longer exist, they being now the sub-blocks Binary Atom Pairs and Frequency Atom Pairs, respectively, into the novel block 2D Atom Pairs.