Cherkasov, Artem

QSAR Modeling: Where have you been? Where are you going to?

Cherkasov, A., Muratov, E. N., Fourches, D., Varnek, A., Baskin, I. I., Cronin, M., Dearden, J., Gramatica, P., Martin, Y. C., Todeschini, R., et al. (2014) · Journal of Medicinal Chemistry

Computational Drug Discovery MethodsAdvanced Chemical Physics Studies

Cited by 2,164

QSAR without borders

Muratov, E. N., Bajorath, J., Sheridan, R. P., Tetko, I. V., Filimonov, D., Poroikov, V., Oprea, T. I., Baskin, I. I., Varnek, A., Roitberg, A., et al. (2020) · Chemical Society Reviews

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 913

Artificial intelligence–enabled virtual screening of ultra-large chemical libraries with deep docking

Gentile, F., Yaacoub, J. C., Gleave, J., Fernandez, M., Ton, A.-T., Ban, F., Stern, A., & Cherkasov, A. (2022) · Nature Protocols

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 397

The transformational role of GPU computing and deep learning in drug discovery

Pandey, M., Fernandez, M., Gentile, F., Isayev, O., Tropsha, A., Stern, A. C., & Cherkasov, A. (2022) · Nature Machine Intelligence

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 255

A critical overview of computational approaches employed for COVID-19 drug discovery

Muratov, E. N., Amaro, R., Andrade, C. H., Brown, N., Ekins, S., Fourches, D., Isayev, O., Kozakov, D., Medina-Franco, J. L., Merz, K. M., et al. (2021) · Chemical Society Reviews

Computational Drug Discovery MethodsSARS-CoV-2 and COVID-19 Research

Cited by 206

Therapeutic Inhibition of Myc in Cancer. Structural Bases and Computer-Aided Drug Discovery Approaches

Carabet, L. A., Rennie, P. S., & Cherkasov, A. (2018) · International Journal of Molecular Sciences

Cancer-related Molecular PathwaysComputational Drug Discovery Methods

Cited by 172

Best Practices of Computer-Aided Drug Discovery: Lessons Learned from the Development of a Preclinical Candidate for Prostate Cancer with a New Mechanism of Action

Ban, F., Dalal, K., Li, H., LeBlanc, E., Rennie, P. S., & Cherkasov, A. (2017) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsProtein Degradation and Inhibitors

Cited by 109

Inhibitors of androgen receptor activation function-2 (AF2) site identified through virtual screening

Axerio-Cilies, P., Lack, N. A., Nayana, M. R. S., Chan, K. H., Yeung, A., Leblanc, E., Guns, E. S. T., Rennie, P. S., & Cherkasov, A. (2011) · Journal of Medicinal Chemistry

Computational Drug Discovery MethodsProstate Cancer Treatment and Research

Cited by 97

Structural analyses of sex hormone-binding globulin reveal novel ligands and function

Avvakumov, G. V., Cherkasov, A., Muller, Y. A., & Hammond, G. L. (2010) · Molecular and Cellular Endocrinology

Estrogen and related hormone effectsProtein Interaction Studies and Fluorescence Analysis

Cited by 91

The use of Gene Ontology terms for predicting highly-connected 'hub' nodes in protein-protein interaction networks

Hsing, M., Byler, K. G., & Cherkasov, A. (2008) · BMC Systems Biology

Bioinformatics and Genomic NetworksMachine Learning in Bioinformatics

Cited by 66

An updated steroid benchmark set and its application in the discovery of novel nanomolar ligands of sex hormone-binding globulin

Cherkasov, A., Ban, F., Santos-Filho, O., Thorsteinson, N., Fallahi, M., & Hammond, G. L. (2008) · Journal of Medicinal Chemistry

Computational Drug Discovery MethodsProtein Interaction Studies and Fluorescence Analysis

Cited by 42

Inductive QSAR Descriptors. Distinguishing Compounds with Antibacterial Activity by Artificial Neural Networks

Cherkasov, A. (2005) · International Journal of Molecular Sciences

Computational Drug Discovery MethodsAdvanced Chemical Physics Studies

Cited by 39

Interleukin-10 and Small Molecule SHIP1 Allosteric Regulators Trigger Anti-inflammatory Effects through SHIP1/STAT3 Complexes

Chamberlain, T. C., Cheung, S. T., Yoon, J. S. J., Ming-Lum, A., Gardill, B. R., Shakibakho, S., Dzananovic, E., Ban, F., Samiea, A., Jawanda, K., et al. (2020) · iScience

Cytokine Signaling Pathways and InteractionsProtein Tyrosine Phosphatases

Cited by 32

DeepCOP: deep learning-based approach to predict gene regulating effects of small molecules

Woo, G., Fernandez, M., Hsing, M., Lack, N. A., Cavga, A. D., & Cherkasov, A. (2020) · Bioinformatics

Computational Drug Discovery MethodsGene expression and cancer classification

Cited by 32

Cheminformatics-Driven Discovery of Selective, Nanomolar Inhibitors for Staphylococcal Pyruvate Kinase

Axerio-Cilies, P., See, R. H., Zoraghi, R., Worral, L., Lian, T., Stoynov, N., Jiang, J., Kaur, S., Jackson, L., Gong, H., et al. (2012) · ACS Chemical Biology

Computational Drug Discovery MethodsSynthesis and Characterization of Heterocyclic Compounds

Cited by 31

Development of VPC-70619, a Small-Molecule N-Myc Inhibitor as a Potential Therapy for Neuroendocrine Prostate Cancer

Ton, A.-T., Foo, J., Singh, K., Lee, J., Kalyta, A., Morin, H., Perez, C., Ban, F., Leblanc, E., Lallous, N., et al. (2022) · International Journal of Molecular Sciences

Prostate Cancer Treatment and ResearchComputational Drug Discovery Methods

Cited by 17