David Schaller

8PUBLICATIONS
27CO-AUTHORS
Proteomics and metabolomicsMolecular targetsBiomolecular modelling and designFormal methods for softwareCheminformatics and quantitative structure-activity relationships
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Publications (8)

|Mar 26, 2025
Deconstruction of Dual-Site Tankyrase Inhibitors Provides Insights into Binding Energetics and Suggests Critical Hotspots for Ligand Optimization.

Sven T Sowa, Murat Kücükdisli, Yelena Mostinski

|Mar 10, 2025
Prospective evaluation of structure-based simulations reveal their ability to predict the impact of kinase mutations on inhibitor binding.

Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi

|Mar 07, 2025
Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding.

Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi

|Nov 19, 2024
Benchmarking Cross-Docking Strategies in Kinase Drug Discovery.

David A Schaller, Clara D Christ, John D Chodera

|May 07, 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

|Apr 25, 2020
PyRod Enables Rational Homology Model-based Virtual Screening Against MCHR1.

David Schaller, Gerhard Wolber

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Frequent Collaborators

5 joint publications

Andrea Volkamer

3 joint publications

Clara D Christ

3 joint publications

John D Chodera

3 joint publications

Gerhard Wolber