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Publications in Computer-Aided Design

Improving Integrative Searching of Systems Chemical Biology Data Using Semantic Annotation

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2012English

Novel Binding Pocket Descriptors Based on DrugScore Potential Fields Encoded by 3D Zernike Descriptors

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2012English

The Role of Systems Modeling in Drug Discovery and Predictive Health

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2010English

Accuracy Enhancement in the Estimation of Molecular Hydration Free Energies by Implementing the Intramolecular Hydrogen Bond Effects

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2015English

Chemlistem: Chemical Named Entity Recognition Using Recurrent Neural Networks

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2018English

Mechanistic DFT Studies – Helicate-Type Complexes With Different Alcylic Spacers

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2012English

A Big Data Approach to the Ultra-Fast Prediction of DFT-calculated Bond Energies

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2013English

De Novo Design of Selective Compounds: A Fragment-Based Pipeline Applied to the Β2 Adrenergic Receptor

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2014English

Development of Cannabinoid Receptor (CB 2 R) Ligands for Application in PET Studies - Where to Attach the Radiolabel?

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2014English

Effects of Multiple Conformers Per Compound Upon 3-D Similarity Search and Bioassay Data Analysis

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2012English

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