Dmitry Zankov

Aix-Marseille Université — France

Computer Science · Physical Sciences

5h-index94citations18works0.82yr avg
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Research Topics

Computational Drug Discovery Methods(13), Machine Learning in Materials Science(10), Protein Structure and Dynamics(3), Biomedical Text Mining and Ontologies(3), Image Retrieval and Classification Techniques(2)

Publications18 total

milearn: A Python Package for Multi-Instance Machine Learning
arXiv (Cornell University)·2025Open Access
Leveraging Condensed Graphs of Multi-step Reaction Routes for Clustering Retrosynthetic Pathways
2025Open Access
Leveraging Condensed Graphs of Multi-step Reaction Routes for Clustering Retrosynthetic Pathways
2025Open Access
SynPlanner: An End-to-End Tool for Synthesis Planning
Journal of Chemical Information and Modeling·2024· 3 cited
SynPlanner: an end-to-end tool for synthesis planning
2024Open Access
SynPlanner: an end-to-end tool for synthesis planning
2024· 2 citedOpen Access
Chemical complexity challenge: Is multi‐instance machine learning a solution?
Wiley Interdisciplinary Reviews Computational Molecular Science·2023· 15 citedOpen Access
Multi-Instance Learning Approach to the Modeling of Enantioselectivity of Conformationally Flexible Organic Catalysts
Journal of Chemical Information and Modeling·2023· 5 cited
Conjugated quantitative structure‐property relationship models: Prediction of kinetic characteristics linked by the Arrhenius equation
Molecular Informatics·2023· 2 citedOpen Access
Multi-Instance Learning Approach to the Modeling of Enantioselectivity of Conformationally Flexible Organic Catalysts
2023Open Access
Modélisation structure-propriété avec des techniques avancées d'apprentissage automatique
theses.fr (ABES)·2023Open Access
Tree Parzen estimator for global geometry optimization: A benchmark and database of experimental <scp>gas‐phase</scp> structures of organic molecules
Journal of Computational Chemistry·2022· 4 cited
QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach
Journal of Chemical Information and Modeling·2021· 33 cited
Multiple Conformer Descriptors for QSAR Modeling
Molecular Informatics·2021· 19 cited
QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach
2020· 2 citedOpen Access
QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach
2020· 2 citedOpen Access
Multi-instance Learning for Structure-Activity Modeling for Molecular Properties
Communications in computer and information science·2020· 2 cited
Conjugated Quantitative Structure–Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules
Journal of Chemical Information and Modeling·2019· 5 cited

Frequent Co-authors

Timur Madzhidov(15), Alexandre Varnek(13), Pavel Polishchuk(9), Tagir Akhmetshin(5), Aleksandra Nikonenko(4), Ramil Nugmanov(4), Igor I. Baskin(4), Mariia Matveieva(3), Philippe Gantzer(3), Dmitry Babadeev(3), Anna Pinigina(3), Pavel Sidorov(2), Assima Rakhimbekova(2), Olga Klimchuk(2), Dragos Horvath(2), Timur Gimadiev(1), Marina A. Kazymova(1), Nikolai Andreadi(1), Kirill Karpov(1), Artem Mitrofanov(1)