An Alternative to Conventional λ-Intermediate States in Alchemical Free Energy Calculations: λ-Enveloping Distribution Sampling. - Gerhard König; Nina Glaser; Benjamin Schroeder 002; Alzbeta Kubincová; Philippe H. Hünenberger; Sereina Riniker (J. Chem. Inf. Model., 2020)

Benchmarking Active Learning Protocols for Ligand-Binding Affinity Prediction. - Rohan Gorantla; Alzbeta Kubincová; Benjamin Suutari; Benjamin P. Cossins; Antonia S. J. S. Mey (J. Chem. Inf. Model., 2024)

From Proteins to Ligands: Decoding Deep Learning Methods for Binding Affinity Prediction. - Rohan Gorantla; Alzbeta Kubincová; Andrea Y. Weiße; Antonia S. J. S. Mey (J. Chem. Inf. Model., 2024)