Raimund Mannhold

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Virtual fragment screening (VFS) is a promising new method that uses computer models to identify small, fragment-like biologically active molecules as useful starting points for fragment-based drug discovery (FBDD). Training sets of true active and inactive fragment-like molecules to construct and validate target customized VFS methods are however lacking.(More)
Lipophilicity is a major determinant of pharmacokinetic and pharmacodynamic properties of drug molecules. Correspondingly, there is great interest in medicinal chemistry in developing methods of deriving the quantitative descriptor of lipophilicity, the partition coefficient P, from molecular structure. Roughly, methods for calculating log P can be divided(More)
Cocaine is one of the most widely abused drugs in the industrial world. Substantial evidence has accumulated that the dopamine transporter (DAT) is a key target for cocaine regarding its reinforcing effects. This work describes the application of chemometric methods to a data set of 54 N(1)-benzhydryl-oxy-alkyl-N(4)-phenyl-alk(en)yl-piperazines (GBR(More)
FLAP fingerprints are applied in the ligand-, structure- and pharmacophore-based mode in a case study on antagonists of all four adenosine receptor (AR) subtypes. Structurally diverse antagonist collections with respect to the different ARs were constructed by including binding data to human species only. FLAP models well discriminate "active" (=highly(More)
One of the current routes in developing antiasthmatics is CysLT(1) receptor antagonism. For a training set of 54 CysLT(1) receptor antagonists of the quinolinyl(bridged)aryl type we developed chemometric QSAR models applying GRID independent descriptors (=GRIND). PLS analysis resulted in a two-component model explaining 67% of the variance for CysLT(1)(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)
In this work the rigid-analogue approach has been used to obtain information on the active conformation(s) of the calcium antagonist verapamil. A series of semi-rigid analogues of verapamil were synthesized and their biological activities evaluated on guinea-pig heart and aorta. These molecules were analysed by means of molecular modelling techniques. On(More)
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