Andrea Volkamer

According to our database, Andrea Volkamer authored at least 27 papers between 2010 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2024

Transformers for Molecular Property Prediction: Lessons Learned from the Past Five Years.

Afnan Sultan, Jochen Sieg, Miriam Mathea, Andrea Volkamer

J. Chem. Inf. Model., 2024

Guided Docking as a Data Generation Approach Facilitates Structure-Based Machine Learning on Kinases.

Michael Backenköhler, Joschka Groß, Verena Wolf, Andrea Volkamer

J. Chem. Inf. Model., 2024

2022

TeachOpenCADD 2022: open source and FAIR Python pipelines to assist in structural bioinformatics and cheminformatics research.

Dominique Sydow, Jaime Rodríguez-Guerra, Talia B. Kimber, David Schaller, Corey J. Taylor, Yonghui Chen, Mareike Leja, Sakshi Misra, Michele Wichmann, Armin Ariamajd, Andrea Volkamer

Nucleic Acids Res., 2022

OpenCADD-KLIFS: A Python package to fetch kinase data from the KLIFS database.

Dominique Sydow, Jaime Rodríguez-Guerra, Andrea Volkamer

J. Open Source Softw., 2022

KiSSim: Predicting Off-Targets from Structural Similarities in the Kinome.

Dominique Sydow, Eva Aßmann, Albert J. Kooistra, Friedrich Rippmann, Andrea Volkamer

J. Chem. Inf. Model., 2022

2021

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

Marina Garcia de Lomana, Andrea Morger, Ulf Norinder, Roland Buesen, Robert Landsiedel, Andrea Volkamer, Johannes Kirchmair, Miriam Mathea

J. Chem. Inf. Model., 2021

Assessing the calibration in toxicological in vitro models with conformal prediction.

Andrea Morger, Fredrik Svensson, Staffan Arvidsson McShane, Niharika Gauraha, Ulf Norinder, Ola Spjuth, Andrea Volkamer

J. Cheminformatics, 2021

2020

KinFragLib: Exploring the Kinase Inhibitor Space Using Subpocket-Focused Fragmentation and Recombination.

Dominique Sydow, Paula Schmiel, Jérémie Mortier, Andrea Volkamer

J. Chem. Inf. Model., 2020

Is Structure-Based Drug Design Ready for Selectivity Optimization?

Steven K. Albanese, John D. Chodera, Andrea Volkamer, Simon Keng, Robert Abel, Lingle Wang

J. Chem. Inf. Model., 2020

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

Andrea Morger, Miriam Mathea, Janosch Achenbach, Antje Wolf, Roland Buesen, Klaus-Jürgen Schleifer, Robert Landsiedel, Andrea Volkamer

J. Cheminformatics, 2020

Revealing cytotoxic substructures in molecules using deep learning.

Henry E. Webel, Talia B. Kimber, Silke Radetzki, Martin Neuenschwander, Marc Nazaré, Andrea Volkamer

J. Comput. Aided Mol. Des., 2020

2019

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

Dominique Sydow, Michele Wichmann, Jaime Rodríguez-Guerra, Daria Goldmann, Gregory A. Landrum, Andrea Volkamer

J. Chem. Inf. Model., 2019

Advances and Challenges in Computational Target Prediction.

Dominique Sydow, Lindsey Burggraaff, Angelika Szengel, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen, Andrea Volkamer

J. Chem. Inf. Model., 2019

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

Dominique Sydow, Andrea Morger, Maximilian Driller, Andrea Volkamer

J. Cheminformatics, 2019

2018

Transition from Academia to Industry and Back.

Andrea Volkamer, Sereina Riniker

J. Chem. Inf. Model., 2018

2017

ProteinsPlus: a web portal for structure analysis of macromolecules.

Rainer Fährrolfes, Stefan Bietz, Florian Flachsenberg, Agnes Meyder, Eva Nittinger, Thomas Otto, Andrea Volkamer, Matthias Rarey

Nucleic Acids Res., 2017

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

Sameh Eid, Samo Turk, Andrea Volkamer, Friedrich Rippmann, Simone Fulle

BMC Bioinform., 2017

2016

Identification and Visualization of Kinase-Specific Subpockets.

Andrea Volkamer, Sameh Eid, Samo Turk, Friedrich Rippmann, Simone Fulle

J. Chem. Inf. Model., 2016

2015

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

Andrea Volkamer, Sameh Eid, Samo Turk, Sabrina Jaeger, Friedrich Rippmann, Simone Fulle

J. Chem. Inf. Model., 2015

2013

COMPASITES - Computer-aided active site analysis of protein structures.

Andrea Volkamer

PhD thesis, 2013

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

Mathias M. von Behren, Andrea Volkamer, Angela M. Henzler, Karen Schomburg, Sascha Urbaczek, Matthias Rarey

J. Chem. Inf. Model., 2013

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

Matthias Wirth, Andrea Volkamer, Vincent Zoete, Friedrich Rippmann, Olivier Michielin, Matthias Rarey, Wolfgang H. B. Sauer

J. Comput. Aided Mol. Des., 2013

2012

Combining Global and Local Measures for Structure-Based Druggability Predictions.

Andrea Volkamer, Daniel Kuhn, Thomas Grombacher, Friedrich Rippmann, Matthias Rarey

J. Chem. Inf. Model., 2012

Searching for Substructures in Fragment Spaces.

Hans-Christian Ehrlich, Andrea Volkamer, Matthias Rarey

J. Chem. Inf. Model., 2012

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

Andrea Volkamer, Daniel Kuhn, Friedrich Rippmann, Matthias Rarey

Bioinform., 2012

2010

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

Andrea Volkamer, Axel Griewel, Thomas Grombacher, Matthias Rarey

J. Chem. Inf. Model., 2010

Where are the boundaries? Automated pocket detection for druggability studies.

Andrea Volkamer, Thomas Grombacher, Matthias Rarey

J. Cheminformatics, 2010