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The program SEAL is suited to describe the electrostatic, steric, hydrophobic, and hydrogen bond donor and acceptor similarity of different molecules in a quantitative manner. Similarity scores AF can be calculated for pairs of molecules, using either a certain molecular property or a sum of weighted properties. Alternatively, their mutual similarity can be(More)
A scoring scheme for the rapid and automatic classification of molecules into drugs and nondrugs was developed. The method is a valuable new tool that can aid in the selection and prioritization of compounds from large compound collections for purchase or biological testing and that can replace a considerable amount of laborious manual work by a more(More)
  • H Kubinyi
  • 1998
With the ongoing progress in protein crystallography and NMR, structure-based drug design is adopting increasing importance in the search for new drugs. Modeling starts from the 3D structure of a target protein in order to construct molecules which are complementary to a binding site, in their geometry as well as in the pattern of their physicochemical(More)
In the last years, the paradigms of drug research changed significantly. New technologies were developed, in several different fields. Combinatorial chemistry and high-throughput screening increase our chances to find new lead structures, with less effort than by dedicated syntheses. Gene technology, in addition to providing therapeutically useful proteins,(More)
  • H Kubinyi
  • 1999
Accidental discoveries always played an important role in science, especially in the search for new drugs. Several examples of serendipitous findings, leading to therapeutically useful drugs, are presented and discussed. Captopril, an antihypertensive Angiotensin-converting enzyme inhibitor, was the first drug that could be derived from a structural model(More)
A new model is derived for the dependence of biological activity on hydrophobic character from a simple hypothetical system. Unlike the parabolic Hansch model this model can explain the peculiar effect that for homologous series of compounds the logarithms of biological activities of the lower homologs are linearly dependent on hydrophobic character, while(More)
The bilinear model, log 1/C =a log P-b log (betaP+1) +C, a new model for nonlinear dependence of biological activity on hydrophobic character, is applied to 57 data sets of biological activity values in homologous series. From a comparison of the statistical parameters and the residuals obtained with the bilinear model and the parabolic model, the(More)