By Donald J. Abraham
This is often quantity 1: Drug Discovery, of Burger's Medicinal Chemistry and Drug Discovery, sixth version. This new quantity includes serious new chapters on digital Screening, Bioinformatics and Chemical info Computing platforms in Drug Discovery.To buy the full 6 quantity set, please consult with ISBN 0-471-37032-0.For a whole record of articles and participants in addition to unfastened pattern chapters from this new sixth variation please stopover at: www.mrw.interscience.wiley.com/bmcdd
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Extra info for Burger's Medicinal Chemistry and Drug Discovery, Drug Discovery (Volume 1)
To correct for differences in valence, Kier and Hall proposed a valence delta (6") term to calculate valence connectivity indices (175). Molecular connectivity indices have been shown to be closely related to many physicochemical parameters such as boiling points, molar refraction, polarizability, and partition coefficients (174, 176). Ten years ago, the EState index was developed to define an atomor group-centered numerical code to represent molecular structure (28). The E-State was established as a composite index encoding both electronic and steric properties of atoms in molecules.
Kaufman, J. Med. , 29,621 (1986). 44. J. M. Blaney and C. Hansch in C. A. , Comprehensive Medicinal Chemistry. The Rational Design, Mechanistic Study and Therapeutic Application of Chemical Compounds, Vol. 4, Quantitative Drug Design, Pergamon, Elmsford, NY,1990, p. 459. 45. G. C. K. Roberts, Pharmacochem. , 6, 91 (1983). 46. A. A. Kumar, J . H. Mangum, D. T. Blankenship, and J. H. Freisheim, J. Biol. , 266, 8970 (1981). History of Quantitative Structure-Activity Relationships 47. G. D. Rose and R.
204,221,222). A few of the models will be examined to demonstrate the importance and power of lateral validation. The three classes of steroidal inhibitors are depicted in Fig. 6. 18 lnhibition of 5-a-Reductase by 17P(N-(1 -X-phenyl-cycloalkyl)carbamoyl)-6-azaandrost-4-ene-3-ones, Ill . 6. Steroidal inhibitors of 5a-redudase. 98) 5, X = 4-t-Bu In all these equations, the coefficients with hydrophobicity as represented by Clog P, suggest that binding of these azaandrostene-ones occurs on the surface of the binding site where partial desolvation can occur.