An open-source drug discovery platform enables ultra-large virtual screens. - Christoph Gorgulla; Andras Boeszoermenyi; Zifu Wang; Patrick D. Fischer; Paul W. Coote; Krishna M. Padmanabha Das; Yehor S. Malets; Dmytro S. Radchenko; Yurii S. Moroz; David A. Scott; Konstantin Fackeldey; Moritz Hoffmann 002; et al. (Nat., 2020)

Advancing molecular graphs with descriptors for the prediction of chemical reaction yields. - Dzvenymyra Yarish; Sofiya Garkot; Oleksandr O. Grygorenko; Dmytro S. Radchenko; Yurii S. Moroz; Oleksandr Gurbych (J. Comput. Chem., 2023)

Machine Learning-Based Retention Time Prediction Tool for Routine LC-MS Data Analysis. - Sofiia A. Dymura; Oleksandr O. Viniichuk; Kostiantyn Melnykov; Dmytro S. Radchenko; Oleksandr O. Grygorenko (J. Chem. Inf. Model., 2025)

Rapid traversal of vast chemical space using machine learning-guided docking screens. - Andreas Luttens; Israel Cabeza de Vaca; Leonard Sparring; José M. Brea; Antón Leandro Martínez; Nour Aldin Kahlous; Dmytro S. Radchenko; Yurii S. Moroz; María Isabel Loza; Ulf Norinder; Jens Carlsson (Nat. Comput. Sci., 2025)