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Predictive ADMET Modeling

We develop in silico models, which enable rapid high-throughput screening for different Adsorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) assay endpoints, and are thereby suitable for pre-clinical evaluation of drugs and countermeasures. To enable prioritization of drug candidates, we develop computational tools, for example, which rapidly screen compounds to assess AMES mutagenicity, hERG for cardiac toxicities, drug efflux via P-glycoproteins, and drug metabolism via cytochrome P450 enzymes.


Schyman, P., R. Liu, and A. Wallqvist. Using the variable-nearest neighbor method to identify P-glycoprotein substrates and inhibitors. ACS Omega. 2016 November 16; 1(5):923-929. [PDF]

Schyman, P., R. Liu, and A. Wallqvist. General purpose 2D and 3D similarity approach to identify hERG blockers. Journal of Chemical Information and Modeling. 2016 January 25; 56(1):213-222. [PDF]

Liu, R., X. Yu, and A. Wallqvist. Data-driven identification of structural alerts for mitigating the risk of drug-induced human liver injuries. Journal of Cheminformatics. 2015 February 11; 7:4. [PDF]

Liu, R., P. Schyman, and A. Wallqvist. Critically assessing the predictive power of QSAR models for human liver microsomal stability. Journal of Chemical Information and Modeling. 2015; 55(8):1566-1575. [PDF]

Liu, R., and A. Wallqvist. Merging applicability domains for in silico assessment of chemical mutagenicity. Journal of Chemical Information and Modeling. 2014 March 24; 54(3):793-800. [PDF]

Singh, N., S. Chaudhury, R. Liu, M. D. AbdulHameed, G. Tawa, and A. Wallqvist. QSAR classification model for antibacterial compounds and its use in virtual screening. Journal of Chemical Information and Modeling. 2012 October 22; 52(10):2559-2569. [PDF]

Liu, R., G. Tawa, and A. Wallqvist. Locally weighted learning methods for predicting dose-dependent toxicity with application to the human maximum recommended daily dose. Chemical Research in Toxicology. 2012 October 15; 25(10):2216-2226. [PDF]

Peach, M. L., A. V. Zakharov, R. Liu, A. Pugliese, G. Tawa, A. Wallqvist, and M. C. Nicklaus. Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software. Future Medicinal Chemistry. 2012 October; 4(15):1907-1932. [PDF]

Liu, R., J. Liu, G. Tawa, and A. Wallqvist. 2D SMARTCyp reactivity-based site of metabolism prediction for major drug-metabolizing cytochrome P450 enzymes. Journal of Chemical Information and Modeling. 2012 June 25; 52(6):1698-1712. [PDF]

AbdulHameed, M. D., S. Chaudhury, N. Singh, H. Sun, A. Wallqvist, and G. J. Tawa. Exploring polypharmacology using a ROCS-based target fishing approach. Journal of Chemical Information Model. 2012 February 27; 52(2):492-505. [PDF]