Varnek, Alexandre

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

Estimation of the size of drug-like chemical space based on GDB-17 data

Polishchuk, P. G., Madzhidov, T. I., & Varnek, A. (2013) · Journal of Computer-Aided Molecular Design

Computational Drug Discovery MethodsChemical Synthesis and Analysis

Cited by 619

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

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

Expert System for Predicting Reaction Conditions: The Michael Reaction Case

Marcou, G., Aires de Sousa, J., Latino, D. A. R. S., de Luca, A., Horvath, D., Rietsch, V., & Varnek, A. (2015) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 86

Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients

Varnek, A., Gaudin, C., Marcou, G., Baskin, I., Pandey, A. K., & Tetko, I. V. (2009) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 86

A REPRESENTATION TO APPLY USUAL DATA MINING TECHNIQUES TO CHEMICAL REACTIONS — ILLUSTRATION ON THE RATE CONSTANT OF S N 2 REACTIONS IN WATER

HOONAKKER, F., LACHICHE, N., VARNEK, A., & WAGNER, A. (2011) · International Journal on Artificial Intelligence Tools

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 65

Automatized Assessment of Protective Group Reactivity: A Step Toward Big Reaction Data Analysis

Lin, A. I., Madzhidov, T. I., Klimchuk, O., Nugmanov, R. I., Antipin, I. S., & Varnek, A. (2016) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsGraph theory and applications

Cited by 51

Predictive Models for Kinetic Parameters of Cycloaddition Reactions

Glavatskikh, M., Madzhidov, T., Horvath, D., Nugmanov, R., Gimadiev, T., Malakhova, D., Marcou, G., & Varnek, A. (2019) · Molecular Informatics

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 36

Structure–reactivity modeling using mixture-based representation of chemical reactions

Polishchuk, P., Madzhidov, T., Gimadiev, T., Bodrov, A., Nugmanov, R., & Varnek, A. (2017) · Journal of Computer-Aided Molecular Design

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 27

Assessment of tautomer distribution using the condensed reaction graph approach

Gimadiev, T. R., Madzhidov, T. I., Nugmanov, R. I., Baskin, I. I., Antipin, I. S., & Varnek, A. (2018) · Journal of Computer-Aided Molecular Design

Computational Drug Discovery MethodsGraph theory and applications

Cited by 25