T3DB: T3DB: Toxin and the toxin-target database

Description Usage Format Details Source

Description

This dataset contains fields from the T3DB database The variables are as follows:

Usage

1

Format

A data frame with 3528 rows and 294 variables

Details

category className molDescNames
topological SmallRingDescriptor MD_nSmallRings
topological SmallRingDescriptor MD_nAromRings
topological SmallRingDescriptor MD_nRingBlocks
topological SmallRingDescriptor MD_nAromBlocks
topological SmallRingDescriptor MD_nRings3
topological SmallRingDescriptor MD_nRings4
topological SmallRingDescriptor MD_nRings5
topological SmallRingDescriptor MD_nRings6
topological SmallRingDescriptor MD_nRings7
topological SmallRingDescriptor MD_nRings8
topological SmallRingDescriptor MD_nRings9
topological FractionalPSADescriptor MD_tpsaEfficiency
topological ZagrebIndexDescriptor MD_Zagreb
constitutional XLogPDescriptor MD_XLogP
topological WienerNumbersDescriptor MD_WPATH
topological WienerNumbersDescriptor MD_WPOL
hybrid WHIMDescriptor MD_Wlambda1.unity
hybrid WHIMDescriptor MD_Wlambda2.unity
hybrid WHIMDescriptor MD_Wlambda3.unity
hybrid WHIMDescriptor MD_Wnu1.unity
hybrid WHIMDescriptor MD_Wnu2.unity
hybrid WHIMDescriptor MD_Wgamma1.unity
hybrid WHIMDescriptor MD_Wgamma2.unity
hybrid WHIMDescriptor MD_Wgamma3.unity
hybrid WHIMDescriptor MD_Weta1.unity
hybrid WHIMDescriptor MD_Weta2.unity
hybrid WHIMDescriptor MD_Weta3.unity
hybrid WHIMDescriptor MD_WT.unity
hybrid WHIMDescriptor MD_WA.unity
hybrid WHIMDescriptor MD_WV.unity
hybrid WHIMDescriptor MD_WK.unity
hybrid WHIMDescriptor MD_WG.unity
hybrid WHIMDescriptor MD_WD.unity
topological WeightedPathDescriptor MD_WTPT.1
topological WeightedPathDescriptor MD_WTPT.2
topological WeightedPathDescriptor MD_WTPT.3
topological WeightedPathDescriptor MD_WTPT.4
topological WeightedPathDescriptor MD_WTPT.5
constitutional WeightDescriptor MD_MW
topological VAdjMaDescriptor MD_VAdjMat
topological VABCDescriptor MD_VABC
topological TPSADescriptor MD_TopoPSA
constitutional RuleOfFiveDescriptor MD_LipinskiFailures
constitutional RotatableBondsCountDescriptor MD_nRotB
topological PetitjeanShapeIndexDescriptor MD_topoShape
topological PetitjeanShapeIndexDescriptor MD_geomShape
topological PetitjeanNumberDescriptor MD_PetitjeanNumber
geometrical MomentOfInertiaDescriptor MD_MOMI.X
geometrical MomentOfInertiaDescriptor MD_MOMI.Y
geometrical MomentOfInertiaDescriptor MD_MOMI.Z
geometrical MomentOfInertiaDescriptor MD_MOMI.XY
geometrical MomentOfInertiaDescriptor MD_MOMI.XZ
geometrical MomentOfInertiaDescriptor MD_MOMI.YZ
geometrical MomentOfInertiaDescriptor MD_MOMI.R
topological MDEDescriptor MD_MDEC.11
topological MDEDescriptor MD_MDEC.12
topological MDEDescriptor MD_MDEC.13
topological MDEDescriptor MD_MDEC.14
topological MDEDescriptor MD_MDEC.22
topological MDEDescriptor MD_MDEC.23
topological MDEDescriptor MD_MDEC.24
topological MDEDescriptor MD_MDEC.33
topological MDEDescriptor MD_MDEC.34
topological MDEDescriptor MD_MDEC.44
topological MDEDescriptor MD_MDEO.11
topological MDEDescriptor MD_MDEO.12
topological MDEDescriptor MD_MDEO.22
topological MDEDescriptor MD_MDEN.11
topological MDEDescriptor MD_MDEN.12
topological MDEDescriptor MD_MDEN.13
topological MDEDescriptor MD_MDEN.22
topological MDEDescriptor MD_MDEN.23
topological MDEDescriptor MD_MDEN.33
constitutional MannholdLogPDescriptor MD_MLogP
constitutional LongestAliphaticChainDescriptor MD_nAtomLAC
geometrical LengthOverBreadthDescriptor MD_LOBMAX
geometrical LengthOverBreadthDescriptor MD_LOBMIN
constitutional LargestPiSystemDescriptor MD_nAtomP
constitutional LargestChainDescriptor MD_nAtomLC
topological KierHallSmartsDescriptor MD_khs.sLi
topological KierHallSmartsDescriptor MD_khs.ssBe
topological KierHallSmartsDescriptor MD_khs.ssssBe
topological KierHallSmartsDescriptor MD_khs.ssBH
topological KierHallSmartsDescriptor MD_khs.sssB
topological KierHallSmartsDescriptor MD_khs.ssssB
topological KierHallSmartsDescriptor MD_khs.sCH3
topological KierHallSmartsDescriptor MD_khs.dCH2
topological KierHallSmartsDescriptor MD_khs.ssCH2
topological KierHallSmartsDescriptor MD_khs.tCH
topological KierHallSmartsDescriptor MD_khs.dsCH
topological KierHallSmartsDescriptor MD_khs.aaCH
topological KierHallSmartsDescriptor MD_khs.sssCH
topological KierHallSmartsDescriptor MD_khs.ddC
topological KierHallSmartsDescriptor MD_khs.tsC
topological KierHallSmartsDescriptor MD_khs.dssC
topological KierHallSmartsDescriptor MD_khs.aasC
topological KierHallSmartsDescriptor MD_khs.aaaC
topological KierHallSmartsDescriptor MD_khs.ssssC
topological KierHallSmartsDescriptor MD_khs.sNH3
topological KierHallSmartsDescriptor MD_khs.sNH2
topological KierHallSmartsDescriptor MD_khs.ssNH2
topological KierHallSmartsDescriptor MD_khs.dNH
topological KierHallSmartsDescriptor MD_khs.ssNH
topological KierHallSmartsDescriptor MD_khs.aaNH
topological KierHallSmartsDescriptor MD_khs.tN
topological KierHallSmartsDescriptor MD_khs.sssNH
topological KierHallSmartsDescriptor MD_khs.dsN
topological KierHallSmartsDescriptor MD_khs.aaN
topological KierHallSmartsDescriptor MD_khs.sssN
topological KierHallSmartsDescriptor MD_khs.ddsN
topological KierHallSmartsDescriptor MD_khs.aasN
topological KierHallSmartsDescriptor MD_khs.ssssN
topological KierHallSmartsDescriptor MD_khs.sOH
topological KierHallSmartsDescriptor MD_khs.dO
topological KierHallSmartsDescriptor MD_khs.ssO
topological KierHallSmartsDescriptor MD_khs.aaO
topological KierHallSmartsDescriptor MD_khs.sF
topological KierHallSmartsDescriptor MD_khs.sSiH3
topological KierHallSmartsDescriptor MD_khs.ssSiH2
topological KierHallSmartsDescriptor MD_khs.sssSiH
topological KierHallSmartsDescriptor MD_khs.ssssSi
topological KierHallSmartsDescriptor MD_khs.sPH2
topological KierHallSmartsDescriptor MD_khs.ssPH
topological KierHallSmartsDescriptor MD_khs.sssP
topological KierHallSmartsDescriptor MD_khs.dsssP
topological KierHallSmartsDescriptor MD_khs.sssssP
topological KierHallSmartsDescriptor MD_khs.sSH
topological KierHallSmartsDescriptor MD_khs.dS
topological KierHallSmartsDescriptor MD_khs.ssS
topological KierHallSmartsDescriptor MD_khs.aaS
topological KierHallSmartsDescriptor MD_khs.dssS
topological KierHallSmartsDescriptor MD_khs.ddssS
topological KierHallSmartsDescriptor MD_khs.sCl
topological KierHallSmartsDescriptor MD_khs.sGeH3
topological KierHallSmartsDescriptor MD_khs.ssGeH2
topological KierHallSmartsDescriptor MD_khs.sssGeH
topological KierHallSmartsDescriptor MD_khs.ssssGe
topological KierHallSmartsDescriptor MD_khs.sAsH2
topological KierHallSmartsDescriptor MD_khs.ssAsH
topological KierHallSmartsDescriptor MD_khs.sssAs
topological KierHallSmartsDescriptor MD_khs.sssdAs
topological KierHallSmartsDescriptor MD_khs.sssssAs
topological KierHallSmartsDescriptor MD_khs.sSeH
topological KierHallSmartsDescriptor MD_khs.dSe
topological KierHallSmartsDescriptor MD_khs.ssSe
topological KierHallSmartsDescriptor MD_khs.aaSe
topological KierHallSmartsDescriptor MD_khs.dssSe
topological KierHallSmartsDescriptor MD_khs.ddssSe
topological KierHallSmartsDescriptor MD_khs.sBr
topological KierHallSmartsDescriptor MD_khs.sSnH3
topological KierHallSmartsDescriptor MD_khs.ssSnH2
topological KierHallSmartsDescriptor MD_khs.sssSnH
topological KierHallSmartsDescriptor MD_khs.ssssSn
topological KierHallSmartsDescriptor MD_khs.sI
topological KierHallSmartsDescriptor MD_khs.sPbH3
topological KierHallSmartsDescriptor MD_khs.ssPbH2
topological KierHallSmartsDescriptor MD_khs.sssPbH
topological KierHallSmartsDescriptor MD_khs.ssssPb
topological KappaShapeIndicesDescriptor MD_Kier1
topological KappaShapeIndicesDescriptor MD_Kier2
topological KappaShapeIndicesDescriptor MD_Kier3
topological HybridizationRatioDescriptor MD_HybRatio
electronic HBondDonorCountDescriptor MD_nHBDon
electronic HBondAcceptorCountDescriptor MD_nHBAcc
geometrical GravitationalIndexDescriptor MD_GRAV.1
geometrical GravitationalIndexDescriptor MD_GRAV.2
geometrical GravitationalIndexDescriptor MD_GRAV.3
geometrical GravitationalIndexDescriptor MD_GRAVH.1
geometrical GravitationalIndexDescriptor MD_GRAVH.2
geometrical GravitationalIndexDescriptor MD_GRAVH.3
geometrical GravitationalIndexDescriptor MD_GRAV.4
geometrical GravitationalIndexDescriptor MD_GRAV.5
geometrical GravitationalIndexDescriptor MD_GRAV.6
topological FragmentComplexityDescriptor MD_fragC
topological FMFDescriptor MD_FMF
topological EccentricConnectivityIndexDescriptor MD_ECCEN
electronic CPSADescriptor MD_PPSA.1
electronic CPSADescriptor MD_PPSA.2
electronic CPSADescriptor MD_PPSA.3
electronic CPSADescriptor MD_PNSA.1
electronic CPSADescriptor MD_PNSA.2
electronic CPSADescriptor MD_PNSA.3
electronic CPSADescriptor MD_DPSA.1
electronic CPSADescriptor MD_DPSA.2
electronic CPSADescriptor MD_DPSA.3
electronic CPSADescriptor MD_FPSA.1
electronic CPSADescriptor MD_FPSA.2
electronic CPSADescriptor MD_FPSA.3
electronic CPSADescriptor MD_FNSA.1
electronic CPSADescriptor MD_FNSA.2
electronic CPSADescriptor MD_FNSA.3
electronic CPSADescriptor MD_WPSA.1
electronic CPSADescriptor MD_WPSA.2
electronic CPSADescriptor MD_WPSA.3
electronic CPSADescriptor MD_WNSA.1
electronic CPSADescriptor MD_WNSA.2
electronic CPSADescriptor MD_WNSA.3
electronic CPSADescriptor MD_RPCG
electronic CPSADescriptor MD_RNCG
electronic CPSADescriptor MD_RPCS
electronic CPSADescriptor MD_RNCS
electronic CPSADescriptor MD_THSA
electronic CPSADescriptor MD_TPSA
electronic CPSADescriptor MD_RHSA
electronic CPSADescriptor MD_RPSA
topological ChiPathDescriptor MD_SP.0
topological ChiPathDescriptor MD_SP.1
topological ChiPathDescriptor MD_SP.2
topological ChiPathDescriptor MD_SP.3
topological ChiPathDescriptor MD_SP.4
topological ChiPathDescriptor MD_SP.5
topological ChiPathDescriptor MD_SP.6
topological ChiPathDescriptor MD_SP.7
topological ChiPathDescriptor MD_VP.0
topological ChiPathDescriptor MD_VP.1
topological ChiPathDescriptor MD_VP.2
topological ChiPathDescriptor MD_VP.3
topological ChiPathDescriptor MD_VP.4
topological ChiPathDescriptor MD_VP.5
topological ChiPathDescriptor MD_VP.6
topological ChiPathDescriptor MD_VP.7
topological ChiPathClusterDescriptor MD_SPC.4
topological ChiPathClusterDescriptor MD_SPC.5
topological ChiPathClusterDescriptor MD_SPC.6
topological ChiPathClusterDescriptor MD_VPC.4
topological ChiPathClusterDescriptor MD_VPC.5
topological ChiPathClusterDescriptor MD_VPC.6
topological ChiClusterDescriptor MD_SC.3
topological ChiClusterDescriptor MD_SC.4
topological ChiClusterDescriptor MD_SC.5
topological ChiClusterDescriptor MD_SC.6
topological ChiClusterDescriptor MD_VC.3
topological ChiClusterDescriptor MD_VC.4
topological ChiClusterDescriptor MD_VC.5
topological ChiClusterDescriptor MD_VC.6
topological ChiChainDescriptor MD_SCH.3
topological ChiChainDescriptor MD_SCH.4
topological ChiChainDescriptor MD_SCH.5
topological ChiChainDescriptor MD_SCH.6
topological ChiChainDescriptor MD_SCH.7
topological ChiChainDescriptor MD_VCH.3
topological ChiChainDescriptor MD_VCH.4
topological ChiChainDescriptor MD_VCH.5
topological ChiChainDescriptor MD_VCH.6
topological ChiChainDescriptor MD_VCH.7
topological CarbonTypesDescriptor MD_C1SP1
topological CarbonTypesDescriptor MD_C2SP1
topological CarbonTypesDescriptor MD_C1SP2
topological CarbonTypesDescriptor MD_C2SP2
topological CarbonTypesDescriptor MD_C3SP2
topological CarbonTypesDescriptor MD_C1SP3
topological CarbonTypesDescriptor MD_C2SP3
topological CarbonTypesDescriptor MD_C3SP3
topological CarbonTypesDescriptor MD_C4SP3
electronic BPolDescriptor MD_bpol
constitutional BondCountDescriptor MD_nB
hybrid BCUTDescriptor MD_BCUTw.1l
hybrid BCUTDescriptor MD_BCUTw.1h
hybrid BCUTDescriptor MD_BCUTc.1l
hybrid BCUTDescriptor MD_BCUTc.1h
hybrid BCUTDescriptor MD_BCUTp.1l
hybrid BCUTDescriptor MD_BCUTp.1h
constitutional BasicGroupCountDescriptor MD_nBase
topological AutocorrelationDescriptorPolarizability MD_ATSp1
topological AutocorrelationDescriptorPolarizability MD_ATSp2
topological AutocorrelationDescriptorPolarizability MD_ATSp3
topological AutocorrelationDescriptorPolarizability MD_ATSp4
topological AutocorrelationDescriptorPolarizability MD_ATSp5
topological AutocorrelationDescriptorMass MD_ATSm1
topological AutocorrelationDescriptorMass MD_ATSm2
topological AutocorrelationDescriptorMass MD_ATSm3
topological AutocorrelationDescriptorMass MD_ATSm4
topological AutocorrelationDescriptorMass MD_ATSm5
topological AutocorrelationDescriptorCharge MD_ATSc1
topological AutocorrelationDescriptorCharge MD_ATSc2
topological AutocorrelationDescriptorCharge MD_ATSc3
topological AutocorrelationDescriptorCharge MD_ATSc4
topological AutocorrelationDescriptorCharge MD_ATSc5
constitutional AtomCountDescriptor MD_nAtom
constitutional AromaticBondsCountDescriptor MD_nAromBond
constitutional AromaticAtomsCountDescriptor MD_naAromAtom
electronic APolDescriptor MD_apol
constitutional ALOGPDescriptor MD_ALogP
constitutional ALOGPDescriptor MD_ALogp2
constitutional ALOGPDescriptor MD_AMR
constitutional AcidicGroupCountDescriptor MD_nAcid

Source

http://www.T3DB.ca/downloads


WMBEdmands/compMS2Miner documentation built on May 9, 2019, 10:04 p.m.