New molecular descriptors in Dragon 6

Dragon 6.0 calculates a lot of new molecular descriptors including several different substructure descriptors, topological indices, geometrical descriptors and drug-like indices suitable for screening of libraries of molecules. The complete list of the new molecular descriptors calculated by Dragon 6.0 is reported below.

 

Symbol

Definition

Block

Sub-block

Si

sum of first ionization potentials (scaled on Carbon atom)

Constitutional indices

Basic descriptors

Mi

mean first ionization potential (scaled on Carbon atom)

Constitutional indices

Basic descriptors

nHet

number of heteroatoms

Constitutional indices

Basic descriptors

H%

percentage of H atoms

Constitutional indices

Basic descriptors

C%

percentage of C atoms

Constitutional indices

Basic descriptors

N%

percentage of N atoms

Constitutional indices

Basic descriptors

O%

percentage of O atoms

Constitutional indices

Basic descriptors

X%

percentage of halogen atoms

Constitutional indices

Basic descriptors

nCsp3

number of sp3 hybridized Carbon atoms

Constitutional indices

Basic descriptors

nCsp2

number of sp2 hybridized Carbon atoms

Constitutional indices

Basic descriptors

nCsp

number of sp hybridized Carbon atoms

Constitutional indices

Basic descriptors

TRS

total ring size

Ring descriptors

Basic descriptors

Rperim

ring perimeter

Ring descriptors

Basic descriptors

Rbrid

ring bridge count

Ring descriptors

Basic descriptors

MCD

molecule cyclized degree

Ring descriptors

Basic descriptors

RFD

ring fusion density

Ring descriptors

Basic descriptors

RCI

ring complexity index

Ring descriptors

Basic descriptors

NRS

number of ring systems

Ring descriptors

Basic descriptors

NNRS

normalized number of ring systems

Ring descriptors

Basic descriptors

ZM1Kup

first Zagreb index by Kupchik vertex degrees

Topological indices

Vertex degree-based indices

ZM1Mad

first Zagreb index by Madan vertex degrees

Topological indices

Vertex degree-based indices

ZM1Per

first Zagreb index by perturbation vertex degrees

Topological indices

Vertex degree-based indices

ZM1MulPer

first Zagreb index by multiplicative perturbation vertex degrees

Topological indices

Vertex degree-based indices

ZM2Kup

second Zagreb index by Kupchik vertex degrees

Topological indices

Vertex degree-based indices

ZM2Mad

second Zagreb index by Madan vertex degrees

Topological indices

Vertex degree-based indices

ZM2Per

second Zagreb index by perturbation vertex degrees

Topological indices

Vertex degree-based indices

ZM2MulPer

second Zagreb index by multiplicative perturbation vertex degrees

Topological indices

Vertex degree-based indices

ON0

overall modified Zagreb index of order 0

Topological indices

Vertex degree-based indices

ON0V

overall modified Zagreb index of order 0 by valence vertex degrees

Topological indices

Vertex degree-based indices

ON1

overall modified Zagreb index of order 1

Topological indices

Vertex degree-based indices

ON1V

overall modified Zagreb index of order 1 by valence vertex degrees

Topological indices

Vertex degree-based indices

BBI

Bertz branching index

Topological indices

Vertex degree-based indices

DBI

Dragon branching index

Topological indices

Vertex degree-based indices

Psi_i_s

intrinsic state pseudoconnectivity index - type S

Topological indices

E-state indices

Psi_i_A

intrinsic state pseudoconnectivity index - type S average

Topological indices

E-state indices

Psi_i_0

intrinsic state pseudoconnectivity index - type 0

Topological indices

E-state indices

Psi_i_1

intrinsic state pseudoconnectivity index - type 1

Topological indices

E-state indices

Psi_i_t

intrinsic state pseudoconnectivity index - type T

Topological indices

E-state indices

Psi_i_0d

intrinsic state pseudoconnectivity index - type 0d

Topological indices

E-state indices

Psi_i_1d

intrinsic state pseudoconnectivity index - type 1d

Topological indices

E-state indices

Psi_i_1s

intrinsic state pseudoconnectivity index - type 1s

Topological indices

E-state indices

Psi_e_A

electrotopological state pseudoconnectivity index - type S average

Topological indices

E-state indices

Psi_e_0

electrotopological state pseudoconnectivity index - type 0

Topological indices

E-state indices

Psi_e_1

electrotopological state pseudoconnectivity index - type 1

Topological indices

E-state indices

Psi_e_t

electrotopological state pseudoconnectivity index - type T

Topological indices

E-state indices

Psi_e_0d

electrotopological state pseudoconnectivity index - type 0d

Topological indices

E-state indices

Psi_e_1d

electrotopological state pseudoconnectivity index - type 1d

Topological indices

E-state indices

Psi_e_1s

electrotopological state pseudoconnectivity index - type 1s

Topological indices

E-state indices

X1Kup

Kupchik connectivity index

Connectivity indices

Randic-like connectivity indices

X1Mad

connectivity topochemical index

Connectivity indices

Randic-like connectivity indices

X1Per

perturbation connectivity index

Connectivity indices

Randic-like connectivity indices

X1MulPer

multiplicative perturbation connectivity index

Connectivity indices

Randic-like connectivity indices

J_A

Balaban-like index from adjacency matrix

2D matrix-based descriptors

Adjacency matrix (A)

SpPos_A

spectral positive sum from adjacency matrix

2D matrix-based descriptors

Adjacency matrix (A)

SpPosA_A

normalized spectral positive sum from adjacency matrix

2D matrix-based descriptors

Adjacency matrix (A)

SpPosLog_A

logarithmic spectral positive sum from adjacency matrix

2D matrix-based descriptors

Adjacency matrix (A)

SpMaxA_A

normalized leading eigenvalue from adjacency matrix

2D matrix-based descriptors

Adjacency matrix (A)

SpDiam_A

spectral diameter from adjacency matrix

2D matrix-based descriptors

Adjacency matrix (A)

SpAD_A

spectral absolute deviation from adjacency matrix

2D matrix-based descriptors

Adjacency matrix (A)

SpMAD_A

spectral mean absolute deviation from adjacency matrix

2D matrix-based descriptors

Adjacency matrix (A)

Ho_A

Hosoya-like index (log function) from adjacency matrix

2D matrix-based descriptors

Adjacency matrix (A)

EE_A

Estrada-like index (log function) from adjacency matrix

2D matrix-based descriptors

Adjacency matrix (A)

VE3_A

logarithmic coefficient sum of the last eigenvector from adjacency matrix

2D matrix-based descriptors

Adjacency matrix (A)

VR3_A

logarithmic Randic-like eigenvector-based index from adjacency matrix

2D matrix-based descriptors

Adjacency matrix (A)

Chi_D

Randic-like index from topological distance matrix

2D matrix-based descriptors

Topological distance matrix (D)

ChiA_D

average Randic-like index from topological distance matrix

2D matrix-based descriptors

Topological distance matrix (D)

SpPos_D

spectral positive sum from topological distance matrix

2D matrix-based descriptors

Topological distance matrix (D)

SpPosA_D

normalized spectral positive sum from topological distance matrix

2D matrix-based descriptors

Topological distance matrix (D)

SpPosLog_D

logarithmic spectral positive sum from topological distance matrix

2D matrix-based descriptors

Topological distance matrix (D)

SpMax_D

leading eigenvalue from topological distance matrix

2D matrix-based descriptors

Topological distance matrix (D)

SpMaxA_D

normalized leading eigenvalue from topological distance matrix

2D matrix-based descriptors

Topological distance matrix (D)

SpDiam_D

spectral diameter from topological distance matrix

2D matrix-based descriptors

Topological distance matrix (D)

SpAD_D

spectral absolute deviation from topological distance matrix

2D matrix-based descriptors

Topological distance matrix (D)

SpMAD_D

spectral mean absolute deviation from topological distance matrix

2D matrix-based descriptors

Topological distance matrix (D)

Ho_D

Hosoya-like index (log function) from topological distance matrix

2D matrix-based descriptors

Topological distance matrix (D)

EE_D

Estrada-type index (log function) from topological distance matrix

2D matrix-based descriptors

Topological distance matrix (D)

SM2_D

spectral moment of order 2 from topological distance matrix

2D matrix-based descriptors

Topological distance matrix (D)

SM3_D

spectral moment of order 3 from topological distance matrix

2D matrix-based descriptors

Topological distance matrix (D)

SM4_D

spectral moment of order 4 from topological distance matrix

2D matrix-based descriptors

Topological distance matrix (D)

SM5_D

spectral moment of order 5 from topological distance matrix

2D matrix-based descriptors

Topological distance matrix (D)

SM6_D

spectral moment of order 6 from topological distance matrix

2D matrix-based descriptors

Topological distance matrix (D)

VE3_D

logarithmic coefficient sum of the last eigenvector from topological distance matrix

2D matrix-based descriptors

Topological distance matrix (D)

VR3_D

logarithmic Randic-like eigenvector-based index from topological distance matrix

2D matrix-based descriptors

Topological distance matrix (D)

SpPos_L

spectral positive sum from Laplace matrix

2D matrix-based descriptors

Laplace matrix (L)

SpPosA_L

normalized spectral positive sum from Laplace matrix

2D matrix-based descriptors

Laplace matrix (L)

SpPosLog_L

logarithmic spectral positive sum from Laplace matrix

2D matrix-based descriptors

Laplace matrix (L)

SpMax_L

leading eigenvalue from Laplace matrix

2D matrix-based descriptors

Laplace matrix (L)

SpMaxA_L

normalized leading eigenvalue from Laplace matrix

2D matrix-based descriptors

Laplace matrix (L)

SpDiam_L

spectral diameter from Laplace matrix

2D matrix-based descriptors

Laplace matrix (L)

SpAD_L

spectral absolute deviation from Laplace matrix

2D matrix-based descriptors

Laplace matrix (L)

SpMAD_L

spectral mean absolute deviation from Laplace matrix

2D matrix-based descriptors

Laplace matrix (L)

Ho_L

Hosoya-like index (log function) from Laplace matrix

2D matrix-based descriptors

Laplace matrix (L)

EE_L

Estrada-type index (log function) from Laplace matrix

2D matrix-based descriptors

Laplace matrix (L)

SM2_L

spectral moment of order 2 from Laplace matrix

2D matrix-based descriptors

Laplace matrix (L)

SM3_L

spectral moment of order 3 from Laplace matrix

2D matrix-based descriptors

Laplace matrix (L)

SM4_L

spectral moment of order 4 from Laplace matrix

2D matrix-based descriptors

Laplace matrix (L)

SM5_L

spectral moment of order 5 from Laplace matrix

2D matrix-based descriptors

Laplace matrix (L)

SM6_L

spectral moment of order 6 from Laplace matrix

2D matrix-based descriptors

Laplace matrix (L)

VE1_L

coefficient sum of the last eigenvector from Laplace matrix

2D matrix-based descriptors

Laplace matrix (L)

VE2_L

average coefficient of the last eigenvector from Laplace matrix

2D matrix-based descriptors

Laplace matrix (L)

VE3_L

logarithmic coefficient sum of the last eigenvector from Laplace matrix

2D matrix-based descriptors

Laplace matrix (L)

VR1_L

Randic-like eigenvector-based index from Laplace matrix

2D matrix-based descriptors

Laplace matrix (L)

VR2_L

average Randic-like eigenvector-based index from Laplace matrix

2D matrix-based descriptors

Laplace matrix (L)

AVS_X – VR3_X

all from average vertex sum from chi matrix up to logarithmic Randic-like eigenvector-based index from chi matrix

2D matrix-based descriptors

Chi matrix (X)

WiA_H2 – VR3_H2

all except for Wiener-like index from reciprocal squared distance matrix (Wi_H2)

2D matrix-based descriptors

Reciprocal squared distance matrix (H2)

WiA_Dt – VR3_Dt

all except for Wiener-like index (Wi_Dt) and hyper-Wiener-like index (HyWi_Dt) from reciprocal squared distance matrix

2D matrix-based descriptors

Detour matrix (Dt)

WiA_D/Dt – VR3_D/Dt

all except for Wiener-like index from distance / detour matrix (Wi_D/Dt)

2D matrix-based descriptors

Distance / detour matrix (D/Dt)

WiA_Dz(w)

average Wiener-like index from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

AVS_Dz(w)

average vertex sum from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

H_Dz(w)

Harary-like index from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

Chi_Dz(w)

Randic-like index from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

ChiA_Dz(w)

average Randic-like index from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

HyWi_Dz(w)

hyper-Wiener-like index (log function) from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

SpPos_Dz(w)

spectral positive sum from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

SpPosA_Dz(w)

normalized spectral positive sum from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

SpPosLog_Dz(w)

logarithmic spectral positive sum from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

SpMaxA_Dz(w)

normalized leading eigenvalue from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

SpDiam_Dz(w)

spectral diameter from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

SpAD_Dz(w)

spectral absolute deviation from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

SpMAD_Dz(w)

spectral mean absolute deviation from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

Ho_Dz(w)

Hosoya-like index (log function) from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

EE_Dz(w)

Estrada-like index (log function) from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

SM2_Dz(w)

spectral moment of order 2 from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

SM3_Dz(w)

spectral moment of order 3 from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

SM4_Dz(w)

spectral moment of order 4 from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

SM5_Dz(w)

spectral moment of order 5 from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

SM6_Dz(w)

spectral moment of order 6 from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

VE3_Dz(w)

logarithmic coefficient sum of the last eigenvector from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

VR3_Dz(w)

logarithmic Randic-like eigenvector-based index from Barysz matrix

2D matrix-based descriptors

Barysz matrix weighted by any property (Dz(w))

Wi_B(w) – VR3_B(w)

all from Wiener-like up to logarithmic Randic-like eigenvector-based index from Burden matrix

2D matrix-based descriptors

Burden matrix weighted by any property (B(w))

ATS1i – ATS8i

Broto-Moreau autocorrelation of lag 1 up to 8 (log function) weighted by ionization potential

2D autocorrelations

Broto-Moreau autocorrelations

ATS1s – ATS8s

Broto-Moreau autocorrelation of lag 1 up to 8 (log function) weighted by I-state

2D autocorrelations

Broto-Moreau autocorrelations

ATSC1w – ATSC8w

Centred Broto-Moreau autocorrelation of lag 1 up to 8 weighted by any property

2D autocorrelations

Centred Broto-Moreau autocorrelations

MATS1i – MATS8i

Moran autocorrelation of lag 1 up to 8 weighted by ionization potential

2D autocorrelations

Moran autocorrelations

MATS1s – MATS8s

Moran autocorrelation of lag 1 up to 8 by I-state

2D autocorrelations

Moran autocorrelations

GATS1i – GATS8i

Geary autocorrelation of lag 1 up to 8 weighted by ionization potential

2D autocorrelations

Geary autocorrelations

GATS1s – GATS8s

Geary autocorrelation of lag 1 up to 8 weighted by I-state

2D autocorrelations

Geary autocorrelations

SpMax1_Bh(i) – SpMax8_Bh(i)

the first 8 largest eigenvalues of Burden matrix weighted by ionization potential

Burden eigenvalues

Largest eigenvalues

SpMax1_Bh(s) – SpMax8_Bh(s)

the first 8 largest eigenvalues of Burden matrix weighted by I-state

Burden eigenvalues

Largest eigenvalues

SpMin1_Bh(i) – SpMin8_Bh(i)

the first 8 smallest eigenvalues of Burden matrix weighted by ionization potential

Burden eigenvalues

Largest eigenvalues

SpMin1_Bh(s) – SpMin8_Bh(s)

the first 8 smallest eigenvalues of Burden matrix weighted by I-state

Burden eigenvalues

Largest eigenvalues

P_VSA_w_1 - P_VSA_w_8

P_VSA-like on property w, bin 1 up to bin 8

P_VSA-like descriptors

any property w

Eta_alpha – Eta_sh_x

from eta core count to eta x shape index

ETA indices

Basic descriptors

SpMax_EA(w) – SpMAD_EA(w)

from leading eigenvalue to spectral mean absolute deviation from any edge adjacency matrix

Edge adjacency indices

Spectral indices

Chi0_EA(w)

connectivity-like index of order 0 from edge adjacency mat. weighted by any property

Edge adjacency indices

Connectivity-like indices

Chi1_EA(w)

connectivity-like index of order 1 from edge adjacency mat. weighted by any property

Edge adjacency indices

Connectivity-like indices

SM02_EA(w) – SM15_EA(w)

all spectral moments of order 2 uo to 15 from edge adjacency matrix weighted by any property

Edge adjacency indices

Spectral moments

SM02_AEA(ed) – SM15_AEA(ed)

spectral moment of order 2 up to 15 from augmented edge adjacency matrix weighted by edge degree

Edge adjacency indices

Spectral moments

Eig01_EA – Eig15_EA

the first 15 eigenvalues of the edge adjacency matrix

Edge adjacency indices

Eigenvalues

Eig01_EA(ed) – Eig15_EA(ed)

the first 15 eigenvalues of the edge adjacency matrix weighted by edge degree

Edge adjacency indices

Eigenvalues

WiA_G

average Wiener-like index from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

Chi_G

Randic-like index from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

ChiA_G

average Randic-like index from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

HyWi_G

hyper-Wiener-like index from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

SpAbs_G

graph energy from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

SpPos_G

spectral positive sum from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

SpPosA_G

normalized spectral positive sum from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

SpPosLog_G

logarithmic spectral positive sum from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

SpMax_G

leading eigenvalue from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

SpMaxA_G

normalized leading eigenvalue from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

SpDiam_G

spectral diameter from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

SpAD_G

spectral absolute deviation from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

SpMAD_G

spectral mean absolute deviation from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

Ho_G

Hosoya-like index (log function) from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

EE_G

Estrada-type index (log function) from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

SM2_G

spectral moment of order 2 from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

SM3_G

spectral moment of order 3 from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

SM4_G

spectral moment of order 4 from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

SM5_G

spectral moment of order 5 from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

SM6_G

spectral moment of order 6 from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

VE1_G

coefficient sum of the last eigenvector from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

VE2_G

average coefficient of the last eigenvector from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

VE3_G

logarithmic coefficient sum of the last eigenvector from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

VR1_G

Randic-like eigenvector-based index from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

VR2_G

average Randic-like eigenvector-based index from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

VR3_G

logarithmic Randic-like eigenvector-based index from geometrical matrix

3D matrix-based descriptors

Geometrical distance matrix (G)

Wi_RG – VR3_RG

all from Wiener-like index to logarithmic Randic-like eigenvector-based index from reciprocal squared geometrical matrix

3D matrix-based descriptors

Reciprocal squared geometrical distance matrix (RG)

WiA_G/D – VR3_G/D

all from average Wiener-like index to logarithmic Randic-like eigenvector-based index from reciprocal squared geometrical matrix except for average vertex sum AVS_G/D and graph energy SpAbs_G/D

3D matrix-based descriptors

Distance/distance matrix (G/D)

TDB01w – TDB10w

3D Topological distance based descriptors - lag 1 up to 10 for any property

3D autocorrelations

TDB autocorrelations

RDF010i – RDF155i

Radial Distribution Function  / weighted by ionization potential

RDF descriptors

Weighted by ionization potential

RDF010s – RDF155s

Radial Distribution Function / weighted by I-state

RDF descriptors

Weighted by I-state

Mor01i – Mor32i

signal 01 up to 32 / weighted by ionization potential

3D-MoRSE descriptors

Weighted by ionization potential

Mor01s – Mor32s

signal 01 up to 32 / weighted by I-state

3D-MoRSE descriptors

Weighted by I-state

L1i – Vi

16 WHIM indices / weighted by ionization potential

WHIM descriptors

Directional and global descriptors

L1s – Vs

16 WHIM indices / weighted by I-state

WHIM descriptors

Directional and global descriptors

H0i – H8i

H autocorrelation of lag 0 up to 8/ weighted by ionization potential

GETAWAY descriptors

H-indices

HTi

H total index / weighted by ionization potential

GETAWAY descriptors

H-indices

HATS0i – HATS8i

leverage-weighted autocorrelation of lag 0 up to 8 / weighted by ionization potential

GETAWAY descriptors

H-indices

HATSi

leverage-weighted total index / weighted by ionization potential

GETAWAY descriptors

H-indices

H0s – H8s

H autocorrelation of lag 0 up to 8 / weighted by I-state

GETAWAY descriptors

H-indices

HTs

H total index / weighted by I-state

GETAWAY descriptors

H-indices

HATS0s – HATS8s

leverage-weighted autocorrelation of lag 0 / weighted by I-state

GETAWAY descriptors

H-indices

HATSs

leverage-weighted total index / weighted by I-state

GETAWAY descriptors

H-indices

R1i – R8i

R autocorrelation of lag 1 up to 8/ weighted by ionization potential

GETAWAY descriptors

R-indices

RTi

R total index / weighted by ionization potential

GETAWAY descriptors

R-indices

R1i+ – R8i+

R maximal autocorrelation of lag 1 up to 8 / weighted by ionization potential

GETAWAY descriptors

R-indices

RTi+

R maximal index / weighted by ionization potential

GETAWAY descriptors

R-indices

R1s – R8s

R autocorrelation of lag 1 up to 8/ weighted by I-state

GETAWAY descriptors

R-indices

RTs

R total index / weighted by I-state

GETAWAY descriptors

R-indices

R1s+ – R8s+

R maximal autocorrelation of lag 1 up to 8 / weighted by I-state

GETAWAY descriptors

R-indices

RTs+

R maximal index / weighted by I-state

GETAWAY descriptors

R-indices

SsCH3 – NssssSi

all descriptors from Sum of sCH3 E-states to Number of atoms of type ssssSi

Atom-type E-state indices

E-State sums and Atom-type counts

CATS2D_00_DD – CATS2D_09_LL

all descriptors from CATS2D Donor-Donor at lag 00 to CATS2D Lipophilic-Lipophilic at lag 09

CATS 2D

Basic descriptors

PCWTE1

partial charge weighted topological electronic index

Charge descriptors

Basic descriptors

Uc

unsaturation count

Molecular properties

Basic descriptors

SAtot

total surface area from P_VSA descriptors

Molecular properties

Basic descriptors

SAacc

surface area of acceptor atoms from P_VSA descriptors

Molecular properties

Basic descriptors

SAdon

surface area of donor atoms from P_VSA descriptors

Molecular properties

Basic descriptors

Vx

McGowan volume

Molecular properties

Basic descriptors

VvdwMG

van der Waals volume from McGowan volume

Molecular properties

Basic descriptors

VvdwZAZ

van der Waals volume from Zhao-Abraham-Zissimos equation

Molecular properties

Basic descriptors

PDI

packing density index

Molecular properties

Basic descriptors

DLS_01

modified drug-like score from Lipinski (4 rules)

Drug-like indices

Basic indices

DLS_02

modified drug-like score from Oprea et al. (6 rules)

Drug-like indices

Basic indices

DLS_03

modified drug-like score from Walters et al. (6 rules)

Drug-like indices

Basic indices

DLS_04

modified drug-like score from Chen et al. (7 rules)

Drug-like indices

Basic indices

DLS_05

modified drug-like score from Zheng et al. (2 rules)

Drug-like indices

Basic indices

DLS_06

modified drug-like score from Rishton (6 rules)

Drug-like indices

Basic indices

DLS_07

modified drug-like score from Veber et al. (2 rules)

Drug-like indices

Basic indices

DLS_cons

Dragon consensus drug-like score

Drug-like indices

Basic indices

LLS_01

modified lead-like score from Congreve et al. (6 rules)

Drug-like indices

Basic indices

LLS_02

modified lead-like score from Monge et al. (8 rules)

Drug-like indices

Basic indices