QSAR & QSPR

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1934 - HammettSubstituentMetaσParaSubstituentMetaσParaO-0.708 -1.00F+0.337 +0.062OH+0.121 -0.37Cl+0.373 +0.227OCH 3+0.115 -0.268CO 2H+0.355 +0.406NH 2-0.161 -0.660CH 3-0.069 -0.170COCH 3+0.376 +0.502CF 3+0.43 +0.54(CH 3) 3Si-0.121 -0.072SO 2Ph+0.61 +0.70C 6H 5+0.06 -0.01NO 2+0.710 +0.778HSH0.000 0.000 + )+0.88 +0.82N(CH 3 3+0.25 +0.15+ +1.76 +1.91N 2SCH 3+0.15 0.00 +S(CH 3) 2+1.00 +0.90
Steric effectsTaft quantified the steric (spatial) effects using the hydrolysis of esters:Here, the size of R affects the rate of reaction by blocking nucleophilic attack by water.In this case, the steric effects were quantified by the Taft parameter E s :k is the rate constant for ester hydrolysis. This expression is analogous to the Hammett equation.
Page 1 and 2: Quantitative Structure-Activity Rel
Page 3 and 4: Discoverer of the Periodic Table
Page 5 and 6: History of QSAR• 1868, D. Mendele
Page 7 and 8: History of QSAR• 1937, L.P. Hamme
Page 9: 1934 - HammettR H CH 3OCH 3F Cl NO
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

QSAR & QSPR

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