Polykovskiy, Daniil

Deep learning enables rapid identification of potent DDR1 kinase inhibitors

Zhavoronkov, A., Ivanenkov, Y. A., Aliper, A., Veselov, M. S., Aladinskiy, V. A., Aladinskaya, A. V., Terentiev, V. A., Polykovskiy, D. A., Kuznetsov, M. D., Asadulaev, A., et al. (2019) · Nature Biotechnology

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 1,573

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

Polykovskiy, D., Zhebrak, A., Sanchez-Lengeling, B., Golovanov, S., Tatanov, O., Belyaev, S., Kurbanov, R., Artamonov, A., Aladinskiy, V., Veselov, M., et al. (2020) · Frontiers in Pharmacology

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 849

AlphaFold accelerates artificial intelligence powered drug discovery: efficient discovery of a novel CDK20 small molecule inhibitor

Ren, F., Ding, X., Zheng, M., Korzinkin, M., Cai, X., Zhu, W., Mantsyzov, A., Aliper, A., Aladinskiy, V., Cao, Z., et al. (2023) · Chemical Science

Computational Drug Discovery MethodsProtein Degradation and Inhibitors

Cited by 365

A small-molecule TNIK inhibitor targets fibrosis in preclinical and clinical models

Ren, F., Aliper, A., Chen, J., Zhao, H., Rao, S., Kuppe, C., Ozerov, I. V., Zhang, M., Witte, K., Kruse, C., et al. (2025) · Nature Biotechnology

Interstitial Lung Diseases and Idiopathic Pulmonary FibrosisComputational Drug Discovery Methods

Cited by 348

Entangled Conditional Adversarial Autoencoder for de Novo Drug Discovery

Polykovskiy, D., Zhebrak, A., Vetrov, D., Ivanenkov, Y., Aladinskiy, V., Mamoshina, P., Bozdaganyan, M., Aliper, A., Zhavoronkov, A., & Kadurin, A. (2018) · Molecular Pharmaceutics

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 278

Chemistry42: An AI-Driven Platform for Molecular Design and Optimization

Ivanenkov, Y. A., Polykovskiy, D., Bezrukov, D., Zagribelnyy, B., Aladinskiy, V., Kamya, P., Aliper, A., Ren, F., & Zhavoronkov, A. (2023) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 231

Quantum computing for near-term applications in generative chemistry and drug discovery.

Pyrkov, A., Aliper, A., Bezrukov, D., Lin, Y.-C., Polykovskiy, D., Kamya, P., Ren, F., & Zhavoronkov, A. (2023) · Drug Discovery Today

Quantum Computing Algorithms and ArchitectureComputational Drug Discovery Methods

Cited by 100