QSAR & QSPR

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History of <strong>QSAR</strong>• 1893, C. Richet has shown that toxicities of some simpleorganic compounds (ethers, alcohols, ketones) wereinversely related to their solubility in water.• 1899, H. Meyer and 1901, E. Overton have found variationof the potencies of narcotic compounds with LogP.• 1904, J. Traube found a linear relation between narcosisand surface tension.
History of <strong>QSAR</strong>• 1937, L.P. Hammett studied chemical reactivity ofsubstituted benzenes:Hammett equation,Linear Free Energy Relationship (LFER)• 1939, J. Fergusson formulated a concept linking narcoticactivity, logP and thermodynamics.• 1952- 1956, R.W. Taft devised a procedure for separatingpolar, steric and resonance effects.
Page 1 and 2: Quantitative Structure-Activity Rel
Page 3 and 4: Discoverer of the Periodic Table
Page 5: History of QSAR• 1868, D. Mendele
Page 9 and 10: 1934 - HammettR H CH 3OCH 3F Cl NO
Page 11 and 12: Steric effectsTaft quantified the s
Page 13 and 14: Steric effectsE smay be used in oth
Page 15 and 16: Biological activity as a function o
Page 17 and 18: Hansch AnalysisBiological Activity
Page 19 and 20: Quantitative Structure Activity Rel
Page 21 and 22: A complete description of all the m
Page 23 and 24: Molecular DescriptorsClassification
Page 25 and 26: Constitutional descriptors• numbe
Page 27 and 28: Topological DescriptorsDescriptors
Page 29 and 30: TI based on the adjacency matrix :Z
Page 31 and 32: TI based on the Distance Matrix:the
Page 33 and 34: TPSA - Topological Polar Surface Ar
Page 35 and 36: Geometrical descriptors•Moments o
Page 37 and 38: Steric parameters• Length-toto-br
Page 39 and 40: Lipophilic Descriptors(2D and 3D)
Page 41 and 42: Lipophilic Descriptors
Page 43 and 44: What do these Drugs have in Common?
Page 45 and 46: Example of oral administration:- Dr
Page 47 and 48: logD - The Calculation• LogD may
Page 49 and 50: ISIDA Fragment descriptorsHN HType
Page 51 and 52: Calculation of DescriptorsDataSetOC
Page 53 and 54: Example : linear QSPR modelak+0 ∑
Page 55 and 56: DRAGONThe software DRAGON calculate
Page 57:
ISIDA program calculates fragment d
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QSAR & QSPR

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