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Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-dimensional optimization2025 Nature Communications article Computer Science Computational Drug Discovery Methods Open access
David F. Nippa, Kenneth Atz, Yannick Stenzhorn, Alex T. Müller, Andreas Tosstorff, Jörg Benz, +17 more
9citations -
Systematic assessment of transcriptomic and phenotypic biological profiling for mechanism-based hazard assessment using target-annotated reference chemicals in renal proximal tubular epithelial cells2026 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Hugo W van Kessel, Marlene Wedler, Palle Steen Helmke, Dace Zigure, Stephen Ferguson, Joshua Harrill, +5 more
0citations -
Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding2025 The Journal of Physical Chemistry B article Computer Science Computational Drug Discovery Methods Open access
Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi, David Schaller, Aziz M. Rangwala, Jessica B. White, +10 more
14citations -
Prospective evaluation of structure-based simulations reveal their ability to predict the impact of kinase mutations on inhibitor binding2024 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi, David Schaller, Aziz M. Rangwala, Jessica B. White, +10 more
3citations -
EXCELLERATP2 D3.2 First Updated Report on Exa-Enabling Methodologies2026 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Parallel Computing and Optimization Techniques Open access
Ansgar Niemöller, Matthias H. Meinke, Joeffrey Legaux, Mohamed Ibrahim Ghenai, Michael Wagner, Tufan Arslan, +12 more
0citations
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