Hugo Kubinyi

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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)
  • 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)
  • H Kubinyi
  • 1998
The increasing number of protein 3D structures and the success of structure-based approaches has led to the development of several experimental and theoretical techniques for the rational design of protein ligands. Combinatorial chemistry significantly speeds up the synthesis of potential new drug candidates. Diversity considerations, as well as the use of(More)
When QSAR started about 40 years ago [1], the quantitative description of structure-activity relationships (SARs) was in the foreground; prediction played only a minor role. A few physicochemical parameters, i.e. lipophilicity, expressed by log P or π values, electronic properties, expressed by σ, molar refractivity MR, steric properties, and/or parabolic(More)
References [1] J. Aires-de Sousa and J. Gasteiger. Prediction of enantiomeric excess in a combinatorial library of catalytic enantioselective reactions. of CYP3A4 inhibition models: comparisons of machine-learning techniques and molecular descriptors. [4] J. Bajorath. Selected concepts and investigations in compound classification , molecular descriptor(More)