Andrea Volkamer
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Professor of “Data Driven Drug Design”
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Why Is Andrea Volkamer Influential?
(Suggest an Edit or Addition)According to Wikipedia, Andrea Volkamer is a German bioinformatician and professor of “Data-Driven Drug Design” at Saarland University and an associated researcher at the Helmholtz Institute for Pharmaceutical Research Saarland . Her research focuses on data-driven drug design, with an emphasis on method development and application.
Andrea Volkamer's Published Works
Published Works
- Combining Global and Local Measures for Structure-Based Druggability Predictions (2012) (319)
- DoGSiteScorer: a web server for automatic binding site prediction, analysis and druggability assessment (2012) (315)
- KinMap: a web-based tool for interactive navigation through human kinome data (2017) (180)
- Analyzing the Topology of Active Sites: On the Prediction of Pockets and Subpockets (2010) (164)
- ProteinsPlus: a web portal for structure analysis of macromolecules (2017) (123)
- Advances and Challenges in Computational Target Prediction (2019) (59)
- Deep Learning in Virtual Screening: Recent Applications and Developments (2021) (49)
- Pocketome of Human Kinases: Prioritizing the ATP Binding Sites of (Yet) Untapped Protein Kinases for Drug Discovery (2015) (36)
- Fast Protein Binding Site Comparison via an Index-Based Screening Technology (2013) (27)
- Exploiting structural information for drug-target assessment. (2014) (27)
- Protein pocket and ligand shape comparison and its application in virtual screening (2013) (27)
- Truly Target-Focused Pharmacophore Modeling: A Novel Tool for Mapping Intermolecular Surfaces (2018) (24)
- TeachOpenCADD: a teaching platform for computer-aided drug design using open source packages and data (2019) (19)
- Kinase-Centric Computational Drug Development (2017) (19)
- Revealing cytotoxic substructures in molecules using deep learning (2020) (18)
- Oxazole-Bridged Combretastatin A-4 Derivatives with Tethered Hydroxamic Acids: Structure–Activity Relations of New Inhibitors of HDAC and/or Tubulin Function (2019) (18)
- TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows (2019) (15)
- Identification and Visualization of Kinase-Specific Subpockets (2016) (15)
- Open Science Discovery of Potent Non-Covalent SARS-CoV-2 Main Protease Inhibitors (2023) (15)
- Predicting enzymatic function from global binding site descriptors (2013) (15)
- KnowTox: pipeline and case study for confident prediction of potential toxic effects of compounds in early phases of development (2020) (13)
- Is structure based drug design ready for selectivity optimization? (2020) (12)
- KinFragLib: Exploring the Kinase Inhibitor Space Using Subpocket-Focused Fragmentation and Recombination (2020) (10)
- From Pyrazolones to Azaindoles: Evolution of Active-Site SHP2 Inhibitors Based on Scaffold Hopping and Bioisosteric Replacement. (2020) (10)
- In silico methods - Computational alternatives to animal testing. (2018) (9)
- CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods for hit-finding (2021) (9)
- Maxsmi: maximizing molecular property prediction performance with confidence estimation using SMILES augmentation and deep learning (2021) (8)
- ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by Use of Predicted Bioactivities (2021) (8)
- New 3-Aryl-2-(2-thienyl)acrylonitriles with High Activity Against Hepatoma Cells (2021) (7)
- Probing 2H‐Indazoles as Templates for SGK1, Tie2, and SRC Kinase Inhibitors (2019) (7)
- Searching for Substructures in Fragment Spaces (2012) (7)
- Assessing the calibration in toxicological in vitro models with conformal prediction (2021) (6)
- Stability of Smyd1 in endothelial cells is controlled by PML-dependent SUMOylation upon cytokine Stimulation. (2020) (6)
- MEN1 mutations mediate clinical resistance to menin inhibition (2023) (5)
- From cheminformatics to structure-based design: Web services and desktop applications based on the NAOMI library. (2017) (5)
- TeachOpenCADD 2022: open source and FAIR Python pipelines to assist in structural bioinformatics and cheminformatics research (2021) (4)
- Prediction, Analysis, and Comparison of Active Sites (2018) (3)
- Quantitative high-throughput phenotypic screening for environmental estrogens using the E-Morph Screening Assay in combination with in silico predictions. (2021) (3)
- Where are the boundaries? Automated pocket detection for druggability studies (2010) (3)
- Transition from Academia to Industry and Back (2018) (2)
- Studying and mitigating the effects of data drifts on ML model performance at the example of chemical toxicity data (2021) (2)
- OpenCADD-KLIFS: A Python package to fetch kinase data from the KLIFS database (2022) (2)
- Analyzing Kinase Similarity in Small Molecule and Protein Structural Space to Explore the Limits of Multi-Target Screening (2021) (1)
- Chapter Six - Kinase-Centric Computational Drug Development (2017) (1)
- KiSSim: Predicting Off-Targets from Structural Similarities in the Kinome (2021) (1)
- COMPASITES - Computer-aided active site analysis of protein structures (2013) (1)
- Supporting Biocatalysis Research with Structural Bioinformatics (2016) (1)
- Computation of temperature-dependent dissociation rates of metastable protein–ligand complexes (2019) (1)
- Consideration of predicted small-molecule metabolites in computational toxicology (2022) (1)
- Review Special Focu S: computational chemi S t R y (2014) (0)
- Kinase similarity assessment pipeline for off-target prediction [v1.0] (2022) (0)
- Small molecule inhibiting microglial nitric oxide release could become a potential treatment for neuroinflammation (2023) (0)
- Machine Learning for Small Molecule Drug Discovery in Academia and Industry (2023) (0)
- KinFragLib: Combinatorial library (2020) (0)
- Virtual-screening workflow tutorials and prospective results (2017) (0)
- KinMap: a web-based tool for interactive navigation through human kinome data (2017) (0)
- TeachOpenCADD-KNIME v1.0.3 (2021) (0)
- Garcinol from Garcinia indica inhibits HIV‐1 reverse transcriptase‐associated ribonuclease H (2021) (0)
- Exploiting structural information for target assessment (2013) (0)
- ChemBioSim Recalibration: Twelve Preprocessed ChEMBL Data Sets (2021) (0)
- 11th German Conference on Chemoinformatics (GCC 2015) (2016) (0)
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What Schools Are Affiliated With Andrea Volkamer?
Andrea Volkamer is affiliated with the following schools: