Activity-driven exploration of chemical space with morphing. - Martin Sícho; Daniel Svozil; David Hoksza (BIBM, 2015)

FAME 2: Simple and Effective Machine Learning Model of Cytochrome P450 Regioselectivity. - Martin Sícho; Christina de Bruyn Kops; Conrad Stork; Daniel Svozil; Johannes Kirchmair (J. Chem. Inf. Model., 2017)

Comment on "The power metric: a new statistically robust enrichment-type metric for virtual screening applications with early recovery capability". - Martin Sícho; Milan Vorsilák; Daniel Svozil (J. Cheminformatics, 2018)

FAME 3: Predicting the Sites of Metabolism in Synthetic Compounds and Natural Products for Phase 1 and Phase 2 Metabolic Enzymes. - Martin Sícho; Conrad Stork; Angelica Mazzolari; Christina de Bruyn Kops; Alessandro Pedretti; Bernard Testa; Giulio Vistoli; Daniel Svozil; Johannes Kirchmair (J. Chem. Inf. Model., 2019)

Hit Dexter 2.0: Machine-Learning Models for the Prediction of Frequent Hitters. - Conrad Stork; Ya Chen 002; Martin Sícho; Johannes Kirchmair (J. Chem. Inf. Model., 2019)

NERDD: a web portal providing access to in silico tools for drug discovery. - Conrad Stork; Gerd Embruch; Martin Sícho; Christina de Bruyn Kops; Ya Chen 002; Daniel Svozil; Johannes Kirchmair (Bioinform., 2020)

GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics. - Martin Sícho; Xuhan Liu; Daniel Svozil; Gerard J. P. van Westen (J. Cheminformatics, 2021)

DrugEx: Deep Learning Models and Tools for Exploration of Drug-Like Chemical Space. - Martin Sícho; Sohvi Luukkonen; Helle W. van den Maagdenberg; Linde Schoenmaker; Olivier J. M. Béquignon; Gerard J. P. van Westen (J. Chem. Inf. Model., 2023)

AlphaFold Meets De Novo Drug Design: Leveraging Structural Protein Information in Multitarget Molecular Generative Models. - Andrius Bernatavicius; Martin Sícho; Antonius P. A. Janssen; Alan Kai Hassen; Mike Preuss; Gerard J. P. van Westen (J. Chem. Inf. Model., 2024)

QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool. - Helle W. van den Maagdenberg; Martin Sícho; David Alencar Araripe; Sohvi Luukkonen; Linde Schoenmaker; Michiel Jespers; Olivier J. M. Béquignon; Marina Gorostiola González; Remco L. van den Broek; Andrius Bernatavicius; J. G. Coen van Hasselt; Piet H. Van Der Graaf; et al. (J. Cheminformatics, 2024)

Generate what you can make: achieving in-house synthesizability with readily available resources in de novo drug design. - Alan Kai Hassen; Martin Sícho; Yorick J. van Aalst; Mirjam C. W. Huizenga; Darcy N. R. Reynolds; Sohvi Luukkonen; Andrius Bernatavicius; Djork-Arné Clevert; Antonius P. A. Janssen; Gerard J. P. van Westen; Mike Preuss (J. Cheminformatics, 2025)