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The quantitative structure-bioavailability relationship of 232 structurally diverse drugs was studied to evaluate the feasibility of constructing a predictive model for the human oral bioavailability of prospective new medicinal agents. The oral bioavailability determined in human adults was assigned one of four ratings and analyzed in relation to(More)
The assembly of large compound libraries for the purpose of screening against various receptor targets to identify chemical leads for drug discovery programs has created a need for methods to measure the molecular diversity of such libraries. The method described here, for which we propose the acronym RESIS (for Receptor Site Interaction Simulation),(More)
  • J G Topliss, R P Edwards
  • 1979
Multiple regression analysis is a basic statistical tool used for QSAR studies in drug design. However, there is a risk or arriving at fortuitous correlations when too many variables are screened relative to the number of available observations. In this regard, a critical distinction must be made between the number of variables screened for possible(More)
A procedure is described in which an initial small group of compounds is selected, tested, and ordered according to potency. The potency order in the group is then compared to the tabulated potency order calculated for various parameter dependencies relating to hydrophobic, electronic, and steric effects. From this activity pattern analysis the probable(More)
A new approach, leading to a fragmental property index family, FPIF, is presented. Indices are calculated as local descriptors of some molecular fragments and the global values are then obtained by summing the fragmental contributions. The modeling ability of FPIF is demonstrated by modeling some physico-chemical properties and biological activities on(More)
Corneal permeability data taken from the literature were analyzed for possible quantitative relationships with physicochemical properties. Although a parabolic relationship was obtained with good correlation between lipophilicity, as expressed by the 1-octanol-water partition coefficients, log Poctanol (or the distribution coefficients, log D for ionizable(More)
This document has been elaborated by the IUPAC Medicinal Chemistry section and is backed by a large number of scientists, many of whom have had direct involvement and whose names appear at the end of the article. This work discusses the role that the discovery of new medicinal agents has in the development of societies as well as in the conservation of(More)