Computer Graphics and Computer-Aided Design

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Theoretical and experimental study of the pH-dependent interaction of amino acids and MFI-type zeolite
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Get your chemistry right with KNIME
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Go with the flow and accessorize your drugs
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GCC2011 – 25 years of computational chemistry meetings
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Computational chemistry in pharmaceutical research – where do we stand after 25 years?
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Evaluation of molecular model-based discovery of ecto-5’-nucleotidase inhibitors on the basis of X-ray structures
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Rubabel: wrapping open Babel with Ruby
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InChI - the worldwide chemical structure standard
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InChI – the worldwide chemical structure standard
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Optimising chemical information workflows: integrating Reaxys - use cases and applications
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CADDSuite – a workflow-enabled suite of open-source tools for drug discovery
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Ushering the Cactvs Toolkit into the Python Age (without breaking the legacy)
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Inferring multi-target QSAR models with taxonomy-based multi-task learning
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Efficient enumeration of monocyclic chemical graphs with given path frequencies
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Go with the flow: de-orphaning focused combinatorial libraries
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Interaction studies of Alzheimer's Cathepsin B protein with inhibitors in presence and absence of water
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Molecular simulations of peptides and proteins with Molecular Fragment Dynamics (MFD)
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