Volume 3, supplement issue 1, December 2011
6th German Conference on Chemoinformatics, GCC 2010
- Issue editors
68 articles in this issue
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Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma
Authors (first, second and last of 5)
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Chemical ontologies: what are they, what are they for and what are the challenges
Authors (first, second and last of 5)
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Computational metabolomics – a field at the boundaries of cheminformatics and bioinformatics
Authors (first, second and last of 4)
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Representation of Markush structures: from molecules toward patents
Authors (first, second and last of 9)
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Phototoxicity – from molecular descriptors to classification models
Authors (first, second and last of 6)
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Improved chemical text mining of patents using infinite dictionaries, translation and automatic spelling correction
Authors (first, second and last of 4)
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Predicting drug polypharmacology using a novel surface property similarity-based approach
Authors (first, second and last of 4)
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Generation of structure-based pharmacophores using energetic analysis – application on fragment docking
Authors (first, second and last of 4)
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Towards targeting protein-protein interfaces with small molecules
Authors (first, second and last of 5)
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Backbone flexibility controls the activity and specificity of a protein-protein interface – specificity in snake venom metalloproteases (SVMPs)
Authors (first, second and last of 5)
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Virtual screening using structure-based consensus pharmacophore models and ensemble docking based on MD-generated conformations
Authors (first, second and last of 7)
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Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods
Authors (first, second and last of 5)
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Discovering HDAC class II selective inhibitors by multidisciplinary approach
Authors (first, second and last of 5)
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CDK-Taverna 2.0: migration and enhancements of an open-source pipelining solution
Authors (first, second and last of 5)
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MoSGrid – a molecular simulation grid as a new tool in computational chemistry, biology and material science
Authors (first, second and last of 20)
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A framework and workflow system for virtual screening and molecular docking
Authors (first, second and last of 4)
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QSPR designer – a program to design and evaluate QSPR models. Case study on pKaprediction
Authors (first, second and last of 7)
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Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
Authors (first, second and last of 32)
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LigpKa – a database of pKa values for small molecule ligands designed for the use in structure-based pKa calculations
Authors (first, second and last of 5)
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Studies on the mechanism of the lactide polymerization with highly active zinc guanidine catalysts
Authors (first, second and last of 4)
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Quantum chemical calculations on a unified pH scale for all phases
Authors (first, second and last of 4)
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Diagnostic of tautomer behaviour on QSAR models and AM1 optimisation
Authors (first, second and last of 7)
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