Andrea Volkamer

发表

KinMap: a web-based tool for interactive navigation through human kinome data

Friedrich Rippmann, Sameh Eid, Simone Fulle, 2017, BMC Bioinformatics.

In silico methods - Computational alternatives to animal testing.

Liesbet Geris, Susanna Röblitz, Andrea Volkamer, 2018, ALTEX.

Where are the boundaries? Automated pocket detection for druggability studies

Matthias Rarey, Andrea Volkamer, Thomas Grombacher, 2010, J. Cheminformatics.

Chapter Six - Kinase-Centric Computational Drug Development

Andrea Volkamer, Albert J. Kooistra, 2017 .

Protein pocket and ligand shape comparison and its application in virtual screening

Matthias Rarey, Friedrich Rippmann, Olivier Michielin, 2013, Journal of Computer-Aided Molecular Design.

Advances and Challenges in Computational Target Prediction

Andrea Volkamer, Adriaan P IJzerman, Gerard J P van Westen, 2019, J. Chem. Inf. Model..

Identification and Visualization of Kinase-Specific Subpockets

Friedrich Rippmann, Sameh Eid, Simone Fulle, 2016, J. Chem. Inf. Model..

Prediction, Analysis, and Comparison of Active Sites

Matthias Rarey, Stefan Bietz, Andrea Volkamer, 2018 .

Predicting enzymatic function from global binding site descriptors

Daniel Kuhn, Matthias Rarey, Friedrich Rippmann, 2013, Proteins.

DoGSiteScorer: a web server for automatic binding site prediction, analysis and druggability assessment

Daniel Kuhn, Matthias Rarey, Friedrich Rippmann, 2012, Bioinform..

TeachOpenCADD: a teaching platform for computer-aided drug design using open source packages and data

Andrea Volkamer, Dominique Sydow, Andrea Morger, 2019, Journal of Cheminformatics.

Pocketome of Human Kinases: Prioritizing the ATP Binding Sites of (Yet) Untapped Protein Kinases for Drug Discovery

Friedrich Rippmann, Sameh Eid, Simone Fulle, 2015, J. Chem. Inf. Model..

TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows

Daria Goldmann, Andrea Volkamer, Jaime Rodríguez-Guerra, 2019, J. Chem. Inf. Model..

COMPASITES - Computer-aided active site analysis of protein structures

Andrea Volkamer, Andrea Volkamer, 2013 .

Combining Global and Local Measures for Structure-Based Druggability Predictions

Daniel Kuhn, Matthias Rarey, Friedrich Rippmann, 2012, J. Chem. Inf. Model..

From cheminformatics to structure-based design: Web services and desktop applications based on the NAOMI library.

Matthias Rarey, Thomas Otto, Agnes Meyder, 2017, Journal of biotechnology.

KnowTox: pipeline and case study for confident prediction of potential toxic effects of compounds in early phases of development

Miriam Mathea, Andrea Volkamer, Robert Landsiedel, 2020, Journal of Cheminformatics.

Truly Target-Focused Pharmacophore Modeling: A Novel Tool for Mapping Intermolecular Surfaces

Andrea Volkamer, Jérémie Mortier, Pratik Dhakal, 2018, Molecules.

ProteinsPlus: a web portal for structure analysis of macromolecules

Matthias Rarey, Agnes Meyder, Stefan Bietz, 2017, Nucleic Acids Res..

Transition from Academia to Industry and Back

Andrea Volkamer, Sereina Riniker, Andrea Volkamer, 2018, J. Chem. Inf. Model..

Revealing cytotoxic substructures in molecules using deep learning

Talia B. Kimber, Andrea Volkamer, Henry E. Webel, 2020, Journal of Computer-Aided Molecular Design.

Fast Protein Binding Site Comparison via an Index-Based Screening Technology

Matthias Rarey, Karen Schomburg, Angela M. Henzler, 2013, J. Chem. Inf. Model..

Searching for Substructures in Fragment Spaces

Matthias Rarey, Andrea Volkamer, Hans-Christian Ehrlich, 2012, J. Chem. Inf. Model..

Is Structure-Based Drug Design Ready for Selectivity Optimization?

Robert Abel, Lingle Wang, Andrea Volkamer, 2020, Journal of chemical information and modeling.

Exploiting structural information for drug-target assessment.

Matthias Rarey, Andrea Volkamer, M. Rarey, 2014, Future medicinal chemistry.

Is structure based drug design ready for selectivity optimization?

Robert Abel, Lingle Wang, John D. Chodera, 2020, bioRxiv.

Analyzing the Topology of Active Sites: On the Prediction of Pockets and Subpockets

Matthias Rarey, Andrea Volkamer, Thomas Grombacher, 2010, J. Chem. Inf. Model..

ChemBioSim Recalibration: Twelve Preprocessed ChEMBL Data Sets

Ulf Norinder, Fredrik Svensson, Johannes Kirchmair, 2021 .

ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by Use of Predicted Bioactivities

Ulf Norinder, Johannes Kirchmair, Andrea Volkamer, 2021, J. Chem. Inf. Model..

Assessing the calibration in toxicological in vitro models with conformal prediction

Niharika Gauraha, Ola Spjuth, Ulf Norinder, 2021, Journal of Cheminformatics.