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Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis Prediction2022 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access
Alan Kai Hassen, Paula Torren-Peraire, Samuel Genheden, Jonas Verhoeven, Mike Preuß, Igor V. Tetko
6citations -
A blueprint for high affinity SARS-CoV-2 Mpro inhibitors from activity-based compound library screening guided by analysis of protein dynamics2020 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Jonas Goßen, Simone Albani, Anton Hanke, Benjamin Philipp Joseph, Cathrine C. Bergh, Maria Kuzikov, +14 more
5citations -
Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-objective molecular optimization2025 ChemRxiv preprint Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
David F. Nippa, Kenneth Atz, Yannick Stenzhorn, Alex T. Müller, Andreas Tosstorff, Jörg Benz, +17 more
3citations -
Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-objective molecular optimization2025 ChemRxiv preprint Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
David F. Nippa, Kenneth Atz, Yannick Stenzhorn, Alex T. Müller, Andreas Tosstorff, Jörg Benz, +17 more
1citations -
An enhanced single Gaussian point continuum finite element formulation using automatic differentiation2024 arXiv (Cornell University) preprint Engineering Advanced Numerical Methods in Computational Mathematics Open access
Njomza Pacolli, Jannick Kehls, Bjorn Sauren, Sven Klinkel, Stefanie Reese, Hagen Holthusen
0citations -
Transfer learning for predicting protein binding affinities of metal-organic inhibitors2026 ChemRxiv preprint Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Matthijs L. A. Hakkennes, Wojtek Treyde, Francesco Buda, Sylvestre A. Bonnet, Fernanda Duarte
0citations -
Repairability of Inexact Solvers in Recursive State Estimation with Machine Learning2026 arXiv (Cornell University) preprint Computer Science Target Tracking and Data Fusion in Sensor Networks Open access
Yanjun Ji, Dennis Willsch, Orkun Şensebat, Priyanka Arkalgud Ganeshamurthy, Zhi Pei, M. Sahnawaz Alam, +5 more
0citations