Volume 6, supplement issue 1, March 2014
9th German Conference on Chemoinformatics
- Issue editor
89 articles in this issue
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Can quantum-chemical NMR chemical shifts be used as criterion for force-field development
Authors (first, second and last of 4)
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What compound should I make next? Using Matched Molecular Series for prospective medicinal chemistry
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Development of cannabinoid receptor (CB 2 R) ligands for application in PET studies - where to attach the radiolabel?
Authors (first, second and last of 6)
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Quantum-mechanics-based molecular interaction fields for 3D-QSAR
Authors (first, second and last of 5)
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New insights on the interface between metal oxide and biosystem
Authors (first, second and last of 5)
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Balancing selectivity vs stability using molecular dynamics and umbrella sampling
Authors (first, second and last of 6)
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Determination of selected cetyltrimethylammonium halide parameters by molecular modeling. Study of their adsorption on montmorillonite
Authors (first, second and last of 4)
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Impact of binding site waters on inhibitor design: contemplating a novel inverse binding mode of indirubin derivatives in DYRK kinases
Authors (first, second and last of 4)
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Charge-related topological index – various chemoinformatics applications
Authors (first, second and last of 5)
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Molecular fragment dynamics study on the water-air interface behavior of non-ionic polyoxyethylene alkyl ether surfactants
Authors (first, second and last of 6)
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Kernel density estimation of CSD distributions - an application to knowledge based molecular optimisation
Authors (first, second and last of 4)
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Simulation of the influence of oxygen on the chemical stage of radiobiological mechanism using Petri nets
Authors (first, second and last of 4)
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Chemistry-wide association studies (CWAS) to determine joint toxicity effects of co-occurring chemical features
Authors (first, second and last of 4)
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Meat quality prediction using Raman spectroscopy and chemometrics
Authors (first, second and last of 4)
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Exploring and cataloguing the substrate space of prenyltransferases: automatic generation of SMARTS
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