ZINC20 - A Free Ultralarge-Scale Chemical Database for Ligand Discovery. - John J. Irwin; Khanh G. Tang; Jennifer Young; Chinzorig Dandarchuluun; Benjamin R. Wong; Munkhzul Khurelbaatar; Yurii S. Moroz; John W. Mayfield; Roger A. Sayle (J. Chem. Inf. Model., 2020)

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)

A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry. - Yuliana Zabolotna; Dmitriy M. Volochnyuk; Sergey V. Ryabukhin; Dragos Horvath; Konstantin S. Gavrilenko; Gilles Marcou; Yurii S. Moroz; Oleksandr Oksiuta; Alexandre Varnek (J. Chem. Inf. Model., 2022)

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)

ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery. - Benjamin I. Tingle; Khanh G. Tang; Mar Castanon; John J. Gutierrez; Munkhzul Khurelbaatar; Chinzorig Dandarchuluun; Yurii S. Moroz; John J. Irwin (J. Chem. Inf. Model., 2023)

Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography. - Kaylen R. Meeks; Juan Ji; Mykola V. Protopopov; Olga O. Tarkhanova; Yurii S. Moroz; John J. Tanner (J. Chem. Inf. Model., 2024)

CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13. - Oleksandra Herasymenko; Madhushika Silva; Abd Al-Aziz A. Abu-Saleh; Ayaz Ahmad; Jesus Alvarado-Huayhuaz; Oscar Emilio Arrúa Arce; Roly J. Armstrong; Cheryl H. Arrowsmith; Kelly E. Bachta; Hartmut Beck; Dénes Berta; Mateusz K. Bieniek; et al. (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)