Chemometric methods in molecular design by Han van de Waterbeemd, Hendrik Timmerman, Raimund Mannhold,

By Han van de Waterbeemd, Hendrik Timmerman, Raimund Mannhold, Povl Krogsgaard-Larsen

The statistical research of experimental and theoretical facts lies on the middle of contemporary drug layout. This practice-oriented instruction manual is a finished account of contemporary chemometric tools in molecular layout. It offers thoughts for making extra rational offerings within the making plans of syntheses, and describes concepts for studying organic and chemical info. Written via the world's specialists, it offers in-depth info on * molecular suggestions * experimental layout within the making plans of syntheses * multivariate research of chemical and organic info * statistical validation of QSAR effects an extra gain: the e-book includes a severe survey of commercially on hand software program applications either for statistical research in addition to for distinct functions. commercial and educational researches in medicinal chemistry and natural chemistry will price this ebook as an invaluable resource of knowledge for his or her day-by-day paintings. additionally to be had: complicated Computer-Assisted concepts in Drug Discovery, edited by way of H. van de Waterbeemd

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The log P for a compound is the logarithm of the partition coefficient of the compound between water and I-octanol. Log P of organic compounds has been shown to be related to biological activity and environmental transport rates in hundreds of studies, and is thus, of great interest. The correlation between measured log P values and calculated '1"values is illustrated graphically in Fig. 6. 152 Thus, molecular connectivity indices can be used to encode information about molecular structures that are also represented by experimentally measured quantities.

4 Steric Substituent Constants In a homologous series of compounds, the different biological activity for the compounds is often related to the size of the substituents. Bulky substituents can interfere with the intermolecular reactions, which lead to drug activity. The quantitative encoding of the steric aspect of drug structure has been accomplished by a series of steric substituent constants. Tuft’s Stcric Parmnetcr, E, The first steric parameter, E,, was developed by Taft [5] and describes the intramolecular steric effects on the rate of reaction.

10 Fawcett Street, Cambridge, MA 02238. , San Rafael. , 444 North Michingan Avenue, Chicago, 1L. USA [88] ST,4TA [89] ST,4TISTIC'A, Statsoft, 2325 E. , St Louis. ytrj,,Vol. 3. R . Maiinhold, P. Krogsgnard-Lnrseii, H. d~,Europa Scientific Soliwarc Corporation es'c, 14 Clinton Drive, Hollis, NH 03049. USA [99] Topliss, J. , P e r s p ~ c Drug ~ . Disc. s. 1, 253 - 26X ( 1993) [IOO] Cramcr, K. , Pcrspiwt. Drug flisc. Drs. 1 Representations of Molecules Peter C. Jurr, Stewn L. Dixon, Lecinne M . Egolf Abbreviations BA CPSA HMO MO NATOMS NOCC QSAR RP-HPLC Biological activity Charged partial surface area Huckel molecular orbital Molecular orbital Number of atoms Number of occupied orbitals Quantitative structure-activity relationship Reversed-phase high performance liquid chromatography Symbols B, B5 c, [CI EHOMO EL",, E, F *F f YLEC f " C L K k L.

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