Multi-instance Learning for Structure-Activity Modeling for Molecular Properties. - Dmitry V. Zankov; Maxim D. Shevelev; Alexandra V. Nikonenko; Pavel G. Polishchuk; Asima I. Rakhimbekova; Timur I. Madzhidov (AIST (Supplement), 2019)

Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules. - Dmitry V. Zankov; Timur I. Madzhidov; Asima I. Rakhimbekova; Timur Gimadiev; Ramil I. Nugmanov; Marina A. Kazymova; Igor I. Baskin; Alexandre Varnek (J. Chem. Inf. Model., 2019)

QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach. - Dmitry V. Zankov; Mariia Matveieva; Aleksandra V. Nikonenko; Ramil I. Nugmanov; Igor I. Baskin; Alexandre Varnek; Pavel G. Polishchuk; Timur I. Madzhidov (J. Chem. Inf. Model., 2021)

Tree Parzen estimator for global geometry optimization: A benchmark and database of experimental gas-phase structures of organic molecules. - Nikolai Andreadi; Dmitry V. Zankov; Kirill Karpov; Artem A. Mitrofanov (J. Comput. Chem., 2022)

Multi-Instance Learning Approach to the Modeling of Enantioselectivity of Conformationally Flexible Organic Catalysts. - Dmitry V. Zankov; Timur I. Madzhidov; Pavel G. Polishchuk; Pavel Sidorov; Alexandre Varnek (J. Chem. Inf. Model., 2023)

SynPlanner: An End-to-End Tool for Synthesis Planning. - Tagir Akhmetshin; Dmitry V. Zankov; Philippe Gantzer; Dmitry Babadeev; Anna Pinigina; Timur I. Madzhidov; Alexandre Varnek (J. Chem. Inf. Model., 2025)