Computational Toxicology and QSARmms.dsfarm.unipd.it/files/Lezioni/SSVGRC/PDF/... · Computational...
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Computational Computational Toxicology Toxicology and QSAR and QSAR S. MORO – SSVGRC M M S Confidential and Property of ©2012 Molecular Modeling Section Dept. Pharmaceutical and Pharmacological Sciences – University of Padova - Italy by by Stefano Moro Stefano Moro Molecular Modeling Section (MMS) Molecular Modeling Section (MMS) Department of Pharmaceutical and Pharmacological Sciences Department of Pharmaceutical and Pharmacological Sciences University of Padova University of Padova ©2016 ©2016
Transcript of Computational Toxicology and QSARmms.dsfarm.unipd.it/files/Lezioni/SSVGRC/PDF/... · Computational...
ComputationalComputational ToxicologyToxicology
and QSARand QSAR
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
byby Stefano MoroStefano MoroMolecular Modeling Section (MMS)Molecular Modeling Section (MMS)
Department of Pharmaceutical and Pharmacological SciencesDepartment of Pharmaceutical and Pharmacological Sciences
University of PadovaUniversity of Padova©2016©2016
FirstFirst ofof all,all, drawdraw youryour structurestructure……
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
FirstFirst ofof all,all, drawdraw youryour structurestructure……
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
ButBut youyou cancan dodo severalseveral otherother
interestinginteresting thingsthings::
Molecular Formula: C13H11FFormula Weight: 186.2248432Composition: C(83.84%) H(5.95%) F(10.20%)Molar Refractivity: 55.66 ± 0.3 cm3
Molar Volume: 175.2 ± 3.0 cm3
Parachor: 425.4 ± 4.0 cm3
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
Parachor: 425.4 ± 4.0 cmIndex of Refraction: 1.548 ± 0.02Surface Tension: 34.7 ± 3.0 dyne/cmDensity: 1.062 ± 0.06 g/cm3
Dielectric Constant: Not availablePolarizability: 22.06 ± 0.5 10-24cm3
RDBE: 8Monoisotopic Mass: 186.084479 DaNominal Mass: 186 DaAverage Mass: 186.2248 DaM+: 186.08393 DaM-: 186.085027 Da[M+H]+: 187.091755 Da[M+H]-: 187.092852 Da[M-H]+: 185.076105 Da[M-H]-: 185.077202 Da
ButBut youyou cancan dodo severalseveral otherother
interestinginteresting thingsthings::
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
Now,Now, wewe cancan downloaddownload VEGAVEGA……
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
HereHere isis VEGA!VEGA!
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
HereHere isis VEGA!VEGA!
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
HereHere isis VEGA!VEGA!
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S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
andand herehere ourour reportreport……
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
andand herehere ourour reportreport……
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
andand herehere ourour reportreport……
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
……againagain::
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S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
……againagain::
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
EnjoyEnjoy youryour predictionspredictions…… butbut cumcumgranumgranum salissalis !!!!!!
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
