Drug Analogs from Fragment-Based Long Short-Term Memory Generative Neural Networks. - Mahendra Awale; Finton Sirockin; Nikolaus Stiefl; Jean-Louis Reymond (J. Chem. Inf. Model., 2019)

Learning to Extend Molecular Scaffolds with Structural Motifs. - Krzysztof Maziarz; Henry Jackson-Flux; Pashmina Cameron; Finton Sirockin; Nadine Schneider; Nikolaus Stiefl; Marc Brockschmidt (CoRR, 2021)

CAVIAR: a method for automatic cavity detection, description and decomposition into subcavities. - Jean-Rémy Marchand; Bernard Pirard; Peter Ertl; Finton Sirockin (J. Comput. Aided Mol. Des., 2021)

Learning to Extend Molecular Scaffolds with Structural Motifs. - Krzysztof Maziarz; Henry Richard Jackson-Flux; Pashmina Cameron; Finton Sirockin; Nadine Schneider; Nikolaus Stiefl; Marwin H. S. Segler; Marc Brockschmidt (ICLR, 2022)

PREFER: A New Predictive Modeling Framework for Molecular Discovery. - Jessica Lanini; Gianluca Santarossa; Finton Sirockin; Richard A. Lewis; Nikolas Fechner; Hubert Misztela; Sarah Lewis; Krzysztof Maziarz; Megan Stanley; Marwin H. S. Segler; Nikolaus Stiefl; Nadine Schneider (J. Chem. Inf. Model., 2023)

Balancing Molecular Size, Activity, Permeability, and Other Properties: Drug Candidates in the Context of Their Chemical Structure Optimization. - Maximilian Beckers; Finton Sirockin; Nikolas Fechner; Nikolaus Stiefl (J. Chem. Inf. Model., 2024)

Scaffold Hopping with Generative Reinforcement Learning. - Luke Rossen; Finton Sirockin; Nadine Schneider; Francesca Grisoni (J. Chem. Inf. Model., 2025)