Fourches, Denis

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

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

Comprehensive characterization of the Published Kinase Inhibitor Set

Elkins, J. M., Fedele, V., Szklarz, M., Abdul Azeez, K. R., Salah, E., Mikolajczyk, J., Romanov, S., Sepetov, N., Huang, X.-P., Roth, B. L., et al. (2016) · Nature Biotechnology

Computational Drug Discovery MethodsProtein Kinase Regulation and GTPase Signaling

Cited by 323

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

Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures

Varnek, A., Fourches, D., Hoonakker, F., & Solov’ev, V. P. (2005) · Journal of Computer-Aided Molecular Design

Graph theory and applicationsComputational Drug Discovery Methods

Cited by 208

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

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