QSAR & QSPR

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TPSA - Topological Polar Surface Area3D PSA vs TPSA for 34 810 molecules from theWorld Drug Index
Geometrical descriptors•Moments of inertia- rigid rotator approximation- The moments of inertia characterize the mass distribution in the e molecule.•Shadow indices 1- Surface area projectionsI= ∑im id i2Radius of gyration2 2 2( x + y z )⎛i i+Rog = ⎜∑ ⎝ NN:number of atoms⎞⎟⎠x, y,z : the atomic coordinatesirelative to the center ofmassArea– - Molecular surface area descriptor– - Describes the van der Waals area of molecule– - related to binding, transport, and solubility1. Rohrbaugh, R.H., Jurs, P.C., Anal.Chim. Acta, 1987. 199, , 99-109.
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 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: TPSA - Topological Polar Surface Ar
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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