Jurs Research Group

Introduction
QSAR Methodology (PDF)
Descriptor References
Descriptor Codes
Tutorial (PDF, DOC)
Topological: dkappa dmalp dmchi_v dmchi_s dmchi_n dmcon dmfrag dmwp ctypes dedge dsym destat eccen dpend
Geometric: dmgeo dmomi savol shadow dgrav geowind loverb
Electronic: chg hleh datom
Hybrid: cpsa hbmix

DKAPPA
KAPA-1 kappa 1 index
KAPA-2 kappa 2 index
KAPA-3 kappa 3 index
KAPA-4 kappa 1 index - atom corrected
KAPA-5 kappa 2 index - atom corrected
KAPA-6 kappa 3 index - atom corrected

dmalp
ALLP-1 total number of paths
ALLP-2 total number of paths / total number of atoms
ALLP-3 total weighted number of paths
ALLP-4 total weighted number of paths / total number of atoms
ALLP-5 Wiener number - sum of graph-theoretical distances between pairs of atoms in the molecule

DMCHI (V)
V0 zero-order valence molecular connectivity
V1 first-order valence path molecular connectivity
V2 second-order valence path molecular connectivity
V3P third-order valence path molecular connectivity
V4P fourth-order valence path molecular connectivity
V5P fifth-order valence path molecular connectivity
V6P sixth-order valence path molecular connectivity
V3C third-order valence cluster
V4C fourth-order valence cluster
V5C fifth-order valence cluster
V6C sixth-order valence cluster
V4PC fourth-order valence path cluster
V5PC fifth-order valence path cluster
V6PC sixth-order valence path cluster
V3CH third-order valence chain
V4CH fourth-order valence chain
V5CH fifth-order valence chain
V6CH sixth-order valence chain
V7CH seventh-order valence chain

DMCHI (S)
S0 zero-order simple molecular connectivity
S1 first-order simple path molecular connectivity
S2 second-order simple path molecular connectivity
S3P third-order simple path molecular connectivity
S4P fourth-order simple path molecular connectivity
S5P fifth-order simple path molecluar connectivity
S6P sixth-order simple path molecluar connectivity
S3C third-order simple cluster
S4C fourth-order simple cluster
S5C fifth-order simlje cluster
S6C sixth-order simple cluster
S4PC fourth-order simple path cluster
S5PC fifth-order simple path cluster
S6PC sixth-order simple path cluster
S3CH third-order simple chain
S4CH fourth-order simple chain
S5CH fifth-order simple chain
S6CH sixth-order simple chain
S7CH seventh-order simple chain

DMCHI (N)
N2P number of second-order paths
N2C number of second-order clusters
N2PC number of second-order path clusters
N3CH number of third-order chains
N3P number of third-order paths
N3C number of third-order clusters
N3PC number of third-order path clusters
N4CH number of fourth-order chains
N4P number of fourth-order paths
N4C number of fourth-order clusters
N4PC number of fourth-order path clusters
N5CH number of fifth-order chains
N5P number of fifth-order paths
N5C number of fifth-order clusters
N5PC number of fifth-order path clusters
N6CH number of sixth-order chains
N6P number of sixth-order paths
N6C number of sixth-order clusters
N6PC number of sixth-order path clusters
N7CH number of seventh-order chains

DMCON
MOLC-1 path-1 simple molecular connectivity
MOLC-2 path-1 simple molecular connectivity ring corrected
MOLC-3 path-1 simple molecular connectivity - valence and ring corrected
MCLC-4 path-2 molecular connectivity
MOLC-5 path-3 molecular connectivity
MOLC-6 patb-4 molecular connectivity
MOLC-7 path-3 cluster molecular connectivity
MOLC-8 path-4 cluster molecular connectivity
MOLC-9 average distance sum connectivity - (Balaban J topological index)

DMFRAG
NATM number of atoms
NC number of carbons
NO number of oxygens
NN number of nitrogens
NS number of sulfurs
NF number of fluorines
NCl number of chlorines
NBr number of bromines
NI number of iodines
NP number of phosphorous
NBND number of bonds
NSB number of single bonds
NDB number of double bonds
NTB number of triple bonds
NAB number of aromatic bonds
MW molecular weight
NBR number of basis rings
NRA number of ring atoms
NLP number of tone pairs

DMWP
WTPT-1molecular ID
WTPT-2 molecular ID / number of atoms
WTPT-3 sum of path lengths starting from heteroatoms
WTPT-4 sum of path lengths starting from oxygens
WTPT-5 sum of path lengths starting from nitrogens

CTYPES
1SP1 triply hound carbon bound to one other carbon
2SP1 triply bound carbon bound to two other carbons
1SP2 doubly hound carbon bound to one other carbon
2SP2 doubly bound carbon bound to two other carbons
3SP2 doubly bound carbon bound to three other carbons
1SP3 singly bound carbon bound to one other carbon
2SP3 singly bound carbon bound to two other carbons
3SP3 singly bound carbon bound to three other carbons
4SP3 singly bound carbon bound to four other carbons

DEDGE
MDEC-11 molecular distance edge between all primary carbons
MDEC-12 molecular distance edge between all primary and secondary carbons
MDEC-13 molecular distance edge between all primary and tertiary carbons
MDEC-14 molecular distance edge between all primary and quaternary carbons
MDEC-22 molecular distance edge between all secondary carbons
MDEC-23 molecular distance edge between all secondary and tertiary carbons
MDEC-24 molecular distance edge between all secondary and quaternary carbons
MDEC-33 molecular distance edge between all tertiary carbons
MDEC-34 molecular distance edge between all tertiary and quaternary carbons
MDEC-44 molecular distance edge between all quaternary carbons
MDEO-11 molecular distance edge between all primary oxygens
MDEO-12 molecular distance edge between all primary and secondary oxygens
MDEO-22 molecular distance edge between all secondary oxygens
MDEN-11 molecular distance edge between all primary nitrogens
MDEN-12 molecular distance edge between all primary and secondary nitrogens
MDEN-13 molecular distance edge between all primary and tertiary niroqens
MDEN-22 molecular distance edge between all secondary nitroqens
MDEN-23 molecular distance edge between all secondary and tertiary nitrogens
MDEN-33 molecular distance edge between all tertiary nitrogens

MPOLR
MPOL molecular polarizability

MRFRAC
MREF molar refractivity

DSYM
SYMM-1 topological symmetry search descriptor
SYMM-2 geometric symmetry search descriptor
SYMM-3 topo and geom symmetry search descriptor

DESTAT
EMIN-1 minimum atomic e-state value
EMAX-1 maximum atomic e state value
EAVE-1 average e-state value over all heavy atoms
EAVE-2 average e-state value over all heteroatoms
ESUM-1 sum of e-state values over all heavy storms
ESUM-2 sum of e-state values over all heteroatoms
EDIF-1 EMAX - EMIN
ELOW-1 through-space distance between EMIN and EMAX (geometry dependent)

ECCEN
ECCN-1 eccentric connectivity index

DPEND
PND-1 superpendentic index - all pendent vertices considered
PND-2 superpendentic index - only pendent carbons considered
PND-3 superpendentic index - only pendent nitrogens considered
PND-4 superpendentic index - only pendent sulfurs considered
PND-5 superpendentic index - only pendant oxygens considered
PND-6 superpendentic index - only pendent halogens considered

DMGEO
GEOM-1 X-principal geometric moment
GEOM-2 Y-principal geometric moment
GEOM-3 Z-principal geometric moment
GEOM-4 X/Y ratio
GEOM-5 X/Z ratio
GEOM-6 Y/Z ratio

DMOMI
MOMI-1 X-principal component of moment of inertia
MOMI-2 Y-principal component of moment of inertia
MOMI-3 Z-principal component of moment of inertia
MOMI-4 X/Y ratio
MOMI-5 X/Z ratio
MOMI-6 Y/Z ratio
MOMI-7 radius of gyration of the structure

SAVOL
SA molecular surface area
VOL molecular volume

SHADOW
SHDW-1 shadow area projected onto the XY plane
SHDW-2 shadow area projected onto the XZ plane
SHDW-3 shadow area projected onto the YZ plane
SHDW-4 standardized SHDW-1 - to factor out size contributions
SHDW-5 standardized SHDW-2
SHDW-6 standardized SHDW-3

DGRAV
GRAV-1 gravitational index of heavy atoms
GRAV-2 square root of gravitational index of heavy atoms
GRAV-3 cube root of gravitational index of heavy atoms
GRVH-1 gravitational index - hydrogens included
GRVH-2 square root of hydrogen-included gravitational index
GRVH-3 cube root of hydrogen-included gravitational index
GRAV-4 GRAV-1 / all pairs of atoms (not just bonded pairs)
GRAV-5 GRAV-2 / all pairs of atoms
GRAV-6 GRAV-3 / all pairs of atoms

GEOWIND
3D-W 3-dimensional Wiener index - uses the Euclidean through-space distance between two atoms

LOVERB
L/B-1 the length to breadth ratio of orientation which maximizes this value
L/B-2 the length to breadth ratio of orientation which defines a box of minimum area

CHG
QNEG charge on the most negative atom
QPOS charge on the most positive atom
QSUM the sum, of absolute values of the atomic charge
DIPO electric dipole moment (geometry dependent)

HLEH
HOMO highest occupied molecular orbital energy
LUMO lowest unoccupied molecular orbital energy
ENEG electronegativity 0.5*(HOMO+LUMO)
HARD hardness O.5*(HOMO~LUMO)

DATOM
CARB-1 average charge on carbonyl carbons
CARB-2 average charge on cyano carbons
NITR-1 partial atomic surface area of nitrogens
NITR-2 total charge weighted surface area of nitrogens
NITR-3 atomic charge weighted atomic surface area of nitrogens
NITR-4 partial atomic surface area of nitrogens / total molecular surface area
NITR-5 atomic charge weighted atomic surface area of ritrogens / total molecular surface area
OXYG-1 partial atomic surface area of oxygens
OXYG-2 total charge weighted surface area of oxygens
OXYG-3 atomic charge weighted atomic surface area of oxygens
OXYG-4 partial atomic surface area of oxygens / total molecular surface area
OXYG-5 atomic charge weighted atomic surface area of oxygens / total molecular surface area
SULF-1 partial atomic surface area of sulfurs
SULF-2 total charge weighted surface area of sulfurs
SULF-3 atomic charge weighted atomic surface area of sulfurs
SULF-4 partial atomic surface area of sulfurs / total molecular surface area
SULF-5 atomic charge weighted atomic surface area of sulfurs / total molecular surface area
HALO-1 partial atomic surface area of halogens
HALO-2 total charge weighted surface area of halogens
HALO-3 atomic charge weighted atomic surface area of halogens
HALO-4 partial atomic surface area of halogens / total molecular surface area
HALO-5 atomic charge weighted atomic surface area of halogens / total molecular surface area

CPSA
PPSA-1 partial positive surface area = sum of surface area on positive parts of molecule
PPSA-2 partial positive surface area * total charge on the molecule (total charge weighted PPSA)
PPSA-3 charge weighted partial positive surface area
PNSA-1 partial negative surface area-sum of surface area on negative parts of molecule
PNSA-2 partial negative surface area / total charge on the molecule (total charge weighted PNSA)
PNSA-3 charge weighted partial negative surface area
DPSA-1 difference of PPSA-I and PNSA-I
DPSA-2 difference of FPSA-2 and PNSA-2
DPSA-3 difference of PPSA-3 and PNSA-3
FPSA-1 PPSA-1 / total molecular surface area
FFSA-2 PPSA-2 / total molecular surface area
FPSA-3 PPSA-3 / total molecular surface area
FNSA-1 PNSA-1 / total molecular surface area
FNSA-2 PNSA-2 / total molecular surface area
FNSA-3 PNSA-3 / total molecular surface area
WPSA-1 PPSA-1 * total molecular surface area / 1000
WPSA-2 PPSA-2 * total molecular surface area /1000
WPSA-3 PPSA-3 * total molecular surface area / 1000
WNSA-1 PNSA-1 * total molecular surface area /1000
WNSA-2 PNSA-2 * total molecular surface area / 1000
WNSA-3 PNSA-3 * total molecular surface area / 1000
RPCG relative positive charge -- most positive charge / total positive charge
RNCG relative negative charge-- most negative charge / total negative charge
RPCS relative positive charge surface area-- most positive surface area * RPCG
RNCS relative negative charge surface area--most negative surface area * RNCG
THSA sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2
TPSA sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2
RHSA THSA / (total molecular solvent accessible surface area)
RPSA TPSA / (total molecular solvent accessible surface area)

HBMIX
SADH-1 sum of surface area on donatable hydrogens (attached to oxygen, sulfur, nitrogen)
SADH-2 sum of surface area on donatable hydrogens / number of donatable hydrogens
SADH-3 sum of surface area on donatable hydrogens / total molecular surface area
CHDH-1 sum of charges on donatable hydrogens
CHDH-2 sum of charges on donatable hydrogens / number of donatable hydrogens
CHDH-3 sum of charqes on donatable hydrogens / total molecular surface area
SCDH-1 sum of (surface area * charges) on donatable hydrogens
SCDH-2 sum of (surface area * charges) on donatable hydrogens / number of donatable hydrogens
SCDH-3 sum of (surface area * charges) on donatable hydrogens / total molecular surface area
SAAA-1 sum of surface area on acceptor atoms (oxygen, nitrogen, sulfur, fluorine)
SAAA-2 sum of surface area on acceptor atoms / number of acceptor atoms
SAAA-2 sum of surface area on acceptor atoms / total molecular surface area
CHAA-1 sum of charges on acceptor atoms
CHAA-2 sum of charges on acceptor atoms / number of acceptor atoms
CHAA-3 sum of charges on acceptor atoms / total molecular surface area
SCAA-1 sum of (surface area * charges) on acceptor atoms
SCAA-2 sum of (surface area * charges) on acceptor atoms / number of acceptor atoms
SCAA-3 sum of (surface area * charges) on acceptor atoms / total molecular surface area
CDTH number of donatable hydrogens
CTAA number of acceptor atoms
MCHG difference between maximum charge on donatable hydrogens and maximum charge on acceptor atoms
ACHG difference between average charge on donatable hydrogens and average charge on acceptor atoms
RDTA ratio of donatable hydrogens to acceptor atoms