Gerhard F. Ecker

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Estimation of bioavailability and toxicity at the very beginning of the drug development process is one of the big challenges in drug discovery. Most of the processes involved in ADME are driven by rather unspecific interactions between drugs and biological macromolecules. Within the past decade, drug transport pumps such as P-glycoprotein (Pgp) have gained(More)
We report a novel method called ADAN (Applicability Domain ANalysis) for assessing the reliability of drug property predictions obtained by in silico methods. The assessment provided by ADAN is based on the comparison of the query compound with the training set, using six diverse similarity criteria. For every criterion, the query compound is considered out(More)
A database containing 130 propafenone type chemicals which have been tested for their multidrug resistance (MDR) reversal activity was compiled. Using the Multiple Computer-Automated Structure Evaluation (MCASE) program to analyze this database, an underlying relationship between MDR reversal activity and octanol/water partition coefficient was found. An(More)
Exchange of chemical information without disclosure of the respective structures would greatly increase the data sets available for model building. Within the framework of the ChemMask project we explored the principal applicability of SIBAR-descriptors to mask chemical structures. SIBAR is based on calculation of similarity values for each compound of the(More)
In topological autocorrelation approaches molecular descriptors are calculated by summing up properties located at given topological distances. Since the relationship between topological and Euclidean distance contains 3D structural information, in the present paper a modified version of an autocorrelation approach is proposed to include this type of(More)
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