D. Zankov

Quantum chemical modeling of superbase-catalyzed reactions of acetophenone and methyl mesityl ketone with acetylene

B. Trofimov, V. B. Orel, N. M. Vitkovskaya, 2017, Russian Chemical Bulletin.

QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach

A. Varnek, I. Baskin, P. Polishchuk, 2020, J. Chem. Inf. Model..

Tree Parzen estimator for global geometry optimization: A benchmark and database of experimental gas‐phase structures of organic molecules

A. Mitrofanov, Kirill V Karpov, D. Zankov, 2022, J. Comput. Chem..

Multiple Conformer Descriptors for QSAR Modeling

I. Baskin, P. Polishchuk, T. Madzhidov, 2021, Molecular informatics.

Multi-instance Learning for Structure-Activity Modeling for Molecular Properties

Timur I. Madzhidov, Pavel G. Polishchuk, Dmitry V. Zankov, 2019, AIST.

Chemical complexity challenge: Is multi‐instance machine learning a solution?

T. Madzhidov, D. Zankov, Alexandre Varnek, 2023, WIREs Computational Molecular Science.