Tropsha, Alexander

Beware of q2!

Golbraikh, A., & Tropsha, A. (2002) · Journal of Molecular Graphics and Modelling

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 3,735

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

Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research

Fourches, D., Muratov, E., & Tropsha, A. (2010) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 832

Rational selection of training and test sets for the development of validated QSAR models

Golbraikh, A., Shen, M., Xiao, Z., Xiao, Y.-D., Lee, K.-H., & Tropsha, A. (2003) · Journal of Computer-Aided Molecular Design

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 712

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

Mansouri, K., Abdelaziz, A., Rybacka, A., Roncaglioni, A., Tropsha, A., Varnek, A., Zakharov, A., Worth, A., Richard, A. M., Grulke, C. M., et al. (2016) · Environmental Health Perspectives

Computational Drug Discovery MethodsEffects and risks of endocrine disrupting chemicals

Cited by 375

Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints

Isayev, O., Fourches, D., Muratov, E. N., Oses, C., Rasch, K., Tropsha, A., & Curtarolo, S. (2015) · Chemistry of Materials

Machine Learning in Materials ScienceComputational Drug Discovery Methods

Cited by 300

Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation

Fourches, D., Muratov, E., & Tropsha, A. (2016) · Journal of Chemical Information and Modeling

Research Data Management PracticesComputational Drug Discovery Methods

Cited by 294

Quantitative Structure−Activity Relationship Modeling of Rat Acute Toxicity by Oral Exposure

Zhu, H., Martin, T. M., Ye, L., Sedykh, A., Young, D. M., & Tropsha, A. (2009) · Chemical Research in Toxicology

Computational Drug Discovery MethodsAnimal testing and alternatives

Cited by 287

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

Cheminformatics Analysis of Assertions Mined from Literature That Describe Drug-Induced Liver Injury in Different Species

Fourches, D., Barnes, J. C., Day, N. C., Bradley, P., Reed, J. Z., & Tropsha, A. (2010) · Chemical Research in Toxicology

Computational Drug Discovery MethodsDrug-Induced Hepatotoxicity and Protection

Cited by 162

Data Set Modelability by QSAR

Golbraikh, A., Muratov, E., Fourches, D., & Tropsha, A. (2014) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 152

Alarms about structural alerts

Alves, V. M., Muratov, E. N., Capuzzi, S. J., Politi, R., Low, Y., Braga, R. C., Zakharov, A. V., Sedykh, A., Mokshyna, E., Farag, S., et al. (2016) · Green Chemistry

Computational Drug Discovery MethodsEnvironmental Toxicology and Ecotoxicology

Cited by 133

Use of in Vitro HTS-Derived Concentration–Response Data as Biological Descriptors Improves the Accuracy of QSAR Models of in Vivo Toxicity

Sedykh, A., Zhu, H., Tang, H., Zhang, L., Richard, A., Rusyn, I., & Tropsha, A. (2011) · Environmental Health Perspectives

Computational Drug Discovery MethodsAnimal testing and alternatives

Cited by 119

Exploring Quantitative Nanostructure-Activity Relationships (QNAR) Modeling as a Tool for Predicting Biological Effects of Manufactured Nanoparticles

Fourches, D., Pu, D., & Tropsha, A. (2011) · Combinatorial Chemistry & High Throughput Screening

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 92

Cheminformatics-driven discovery of polymeric micelle formulations for poorly soluble drugs

Alves, V. M., Hwang, D., Muratov, E., Sokolsky-Papkov, M., Varlamova, E., Vinod, N., Lim, C., Andrade, C. H., Tropsha, A., & Kabanov, A. (2019) · Science Advances

Computational Drug Discovery MethodsNanoparticle-Based Drug Delivery

Cited by 56

Reproducibility, sharing and progress in nanomaterial databases

Tropsha, A., Mills, K. C., & Hickey, A. J. (2017) · Nature Nanotechnology

Research Data Management PracticesMachine Learning in Materials Science

Cited by 54

Application of Quantitative Structure–Activity Relationship Models of 5-HT1A Receptor Binding to Virtual Screening Identifies Novel and Potent 5-HT1A Ligands

Luo, M., Wang, X. S., Roth, B. L., Golbraikh, A., & Tropsha, A. (2014) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsReceptor Mechanisms and Signaling

Cited by 37

Computer-Aided Discovery and Characterization of Novel Ebola Virus Inhibitors

Capuzzi, S. J., Sun, W., Muratov, E. N., Martínez-Romero, C., He, S., Zhu, W., Li, H., Tawa, G., Fisher, E. G., Xu, M., et al. (2018) · Journal of Medicinal Chemistry

Viral Infections and Outbreaks ResearchComputational Drug Discovery Methods

Cited by 35

Novel Computational Pipeline to Identify Target Sites for Broad Spectrum Antiviral Drugs

Sears, J. D., Popov, K. I., Sylvester, P., Dickmander, R., Loome-Diaz, J., Chang, C.-K., Huff, J., Sanders, W., Saba, N. A., Sorensen, M., et al. (2025) · Antiviral Research

Computational Drug Discovery Methodsvaccines and immunoinformatics approaches

Cited by 2