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Original Article

Modelling the cytotoxic activity of pyrazolo-triazole hybrids using descriptors calculated from the open source tool “PaDEL-descriptor”Footnote

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Pages 896-905 | Received 07 Dec 2015, Accepted 15 Apr 2016, Published online: 16 Apr 2018

References

  • S.MyersA.BakerDrug discovery – an operating model for a new eraNat. Biotechnol.192001727730
  • W.L.JorgensenThe many roles of computation in drug discoveryScience303200418131818
  • M.XiangY.CaoW.FanL.ChenY.MoComputer-aided drug design: lead discovery and optimizationComb. Chem. High Throughput Screen.152012328337
  • S.ZhangComputer-aided drug discovery and developmentMethods Mol. Biol.71620112338
  • Y.TangW.L.ZhuK.X.ChenH.L.JiangNew technologies in computer aided drug design: toward target identification and new chemical entity discoveryDrug Discov. Today Technol.32006307313
  • W.L.JorgensenEfficient drug lead discovery and optimizationAcc. Chem. Res.422009724733
  • J.BajorathIntegration of virtual and high-throughput screeningNat. Rev. Drug Discov.12002882894
  • W.P.WaltersM.T.StahlM.A.MurckoVirtual screening – an overviewDrug Discov. Today31998160178
  • C.W.YapPaDEL-Descriptor: an open source software to calculate molecular descriptors and fingerprintsJ. Comput. Chem.32201114661474
  • S.PramanikK.RoyModeling bioconcentration factor (BCF) using mechanistically interpretable descriptors computed from open source tool “PaDELDescriptor”Environ. Sci. Pollut. Res. Int.21201429552965
  • S.M.AlamS.SamantaA.K.HalderT.JhaQSAR modelling of pancreatic beta-cell KATP channel openers R/S – 3,4-dihydro-2,2-dimethyl-6-halo-4 – (substituted phenylamino-carbonylamino) – 2H-1-benzopyrans using MLR-FA techniquesEur. J. Med. Chem.442009359364
  • S.GayenB.DebnathS.SamantaT.JhaQSAR study on some anti–HIV HEPT analogues using physicochemical and topological parametersBioorg. Med. Chem.12200414931503
  • B.DebnathS.GayenS.SamantaA.BasuB.GhoshT.JhaQSAR study on some synthesized and biologically evaluated glutamine analogs as possible anticancer agentsIndian J. Chem.4520069399
  • A.BasuS.GayenS.SamantaP.PandaK.SrikanthT.JhaQSAR modeling of neonicotinoid insecticides for their selective affinity towards drosophila nicotinic receptors over mammalian α4β2 receptorsCan. J. Chem.842006458463
  • B.DebnathS.GayenS.K.NaskarK.RoyT.JhaQSAR study on some azidopyridinyl neonicotinoids insecticides for their selective affinity towards the Drosophila nicotinic receptor over mammalian α4β2 receptor using electrotopological state atom indexDrug Des. Discov.1820038189
  • B.DebnathS.GayenS.BhattacharyaS.SamantaT.JhaQSAR study on some pyridoacridine ascididemin analogs as anti-tumor agentsBioorg. Med. Chem.11200354935499
  • S.SamantaB.DebnathS.GayenB.GhoshA.BasuT.JhaQSAR Modeling of Dopamine D2 receptor binding affinity of 6–methoxy benzamides using atom type electrotopological state indexIL Farm.102005818825
  • N.AdhikariA.K.HalderA.SahaK.D.SahaT.JhaStructural findings of phenylindoles as cytotoxic antimitotic agents in human breast cancer cell lines through multiple validated QSAR studiesToxicol. Vitr.29201513921404
  • C.MondalA.K.HalderN.AdhikariA.SahaK.D.SahaS.GayenT.JhaComparative validated molecular modeling of p53-HDM2 inhibitors as antiproliferative agentsEur. J. Med. Chem.902015860875
  • N.AdhikariA.K.HalderC.MondalT.JhaExploring structural requirements of aurone derivatives as antimalarials by validated DFT-based QSAR, HQSAR, and COMFA-COMSIA approachMed. Chem. Res.22201360296045
  • S.SamantaK.SrikanthS.BanerjeeB.DebnathS.GayenT.Jha5-N-substituted-2-(substituted benzenesulphonyl) glutamines as antitumor agents II: synthesis, biological activity and QSAR studyBioorg. Med. Chem.12200414131423
  • T.S.ReddyH.KulhariV.G.ReddyA.V.Subba RaoV.BansalA.KamalR.ShuklaSynthesis and biological evaluation of pyrazolo-triazole hybrids as cytotoxic and apoptosis inducing agentsOrg. Biomol. Chem.1320151013610149
  • M.C.SharmaStructural requirements of N-aryl-oxazolidinone-5-carboxamide derivatives for anti-HIV protease activity using molecularmodelling techniquesJ. Taibah Univ. Sci.82014111123
  • K.S.BhadoriyaM.C.SharmaS.V.Jain2,4-Dihydropyrano[2,3-c] pyrazole: discovery of new lead as throughpharmacophore modelling, atom-based 3D-QSAR, virtual screeningand docking strategies for improved anti-HIV-1 chemotherapyJ. Taibah Univ. Sci.92015521530
  • A.GolbraikhA.TropshaPredictive QSAR based on diversity sampling of experimental datasets for the training and test set selectionMol. Divers.52002231243
  • Chem 3D Pro Version 8.0.3 and Chem Draw Ultra Version 8.0.3 are software programs developed by Cambridge Soft Corporation, U.S.A.
  • STATISTICA version 7 is statistical software of StatSoft, Inc., Tulsa, USA.
  • M.SunY.ZhengH.WeiJ.ChenM.JiQSAR studies on 4-anilino-3-quinolinecarbonitriles as Src kinase inhibitors using robust PCA and both linear and nonlinear modelsJ. Enzym. Inhib. Med. Chem.24200911091116
  • P.K.OjhaI.MitraR.N.DasK.RoyFurther exploring rm2 metrics for validation of QSPR models datasetChemom. Intell. Lab. Syst.1072011194205
  • A.GolbraikhA.TropshaBeware of q2!J. Mol. Graph. Model.202002269276
  • S.WoldL.ErikssonChemometrics Methods in Molecular Design1995Wiley-VCHWeinheim309318
  • K.RoyOn some aspects of validation of predictive quantitative structure-activity relationship modelsExp. Opin. Drug Discov.2200715671577
  • L.B.KierL.H.HallMolecular Connectivity in Chemistry and Drug Research1976Academic PressNew York
  • R.TodeschiniV.ConsonniHandbook of Molecular Descriptors2000Wiley-VCHWeinheim, Germany