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Due to the current severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic, there is an urgent need for novel therapies and drugs.
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Deeptox: toxicity prediction using deep learning
Mayr, A., Klambauer, G., Unterthiner, T., and Hochreiter, S · 2016
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Hochreiter, S., Klambauer, G., and Rarey, M · 2018
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Large-scale comparison of machine learning methods for drug target prediction on chembl
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Fréchet chemnet distance: a metric for generative models for molecules in drug discovery
Preuer, K., Renz, P., Unterthiner, T., Hochreiter, S., and Klambauer, G · 2018
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Repurposing high-throughput image assays enables biological activity prediction for drug discovery
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Two targets are better than one
Collison, J · 2019
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Virtual screening and molecular dynamics on blockage of key drug targets as treatment for covid-19 caused by sars-cov-2
Huang, A., Tang, X., Wu, H., Zhang, J., Wang, W., Wang, Z., Song, L., Zhai, M.-a., Zhao, L., Yang, H., et al · 2020
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Structure-based drug design, virtual screening and high-throughput screening rapidly identify antiviral leads targeting covid-19
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Macchiagodena, M., Pagliai, M., and Procacci, P · 2020
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Potential inhibitors targeting rna-dependent rna polymerase activity (nsp12) of sars-cov-2
Ruan, Z., Liu, C., Guo, Y., He, Z., Huang, X., Jia, X., and Yang, T · 2020
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Virtual screening of inhibitors against spike glycoprotein of 2019 novel corona virus: a drug repurposing approach
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Accurate prediction of biological assays with high-throughput microscopy images and convolutional networks
Hofmarcher, M., Rumetshofer, E., Clevert, D.-A., Hochreiter, S., and Klambauer, G · 2019
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Machine learning in drug discovery
Klambauer, G., Hochreiter, S., and Rarey, M · 2019
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Interpretable deep learning in drug discovery
Preuer, K., Klambauer, G., Rippmann, F., Hochreiter, S., and Unterthiner, T · 2019
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Prediction of the sars-cov-2 (2019-ncov) 3c-like protease (3cl pro) structure: virtual screening reveals velpatasvir, ledipasvir, and other drug repurposing candidates
Chen, Y. W., Yiu, C.-P. B., and Wong, K.-Y · 2020
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Inhibitors for novel coronavirus protease identified by virtual screening of 687 million compounds
Fischer, A., Sellner, M., Neranjan, S., Lill, M. A., and Smieško, M · 2020
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An open-source drug discovery platform enables ultra-large virtual screens
Gorgulla, C., Boeszoermenyi, A., Wang, Z.-F., Fischer, P. D., Coote, P., Das, K. M. P., Malets, Y. S., Radchenko, D. S., Moroz, Y. S., Scott, D. A., et al · 2020
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In silico discovery of novel inhibitors against main protease (mpro) of sars-cov-2 using pharmacophore and molecular docking based virtual screening from zinc database
Haider, Z., Subhani, M. M., Farooq, M. A., Ishaq, M., Khalid, M., Khan, R. S. A., and Niazi, A. K · 2020
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Senathilake, K., Samarakoon, S., and Tennekoon, K · 2020
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Rapid identification of potential inhibitors of sars-cov-2 main protease by deep docking of 1.3 billion compounds
Ton, A.-T., Gentile, F., Hsing, M., Ban, F., and Cherkasov, A · 2020
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Virtual screening of approved clinic drugs with main protease (3clpro) reveals potential inhibitory effects on sars-cov-2
Wang, Q., Zhao, Y., Chen, X., and Hong, A · 2020
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Analysis of therapeutic targets for sars-cov-2 and discovery of potential drugs by computational methods
Wu, C., Liu, Y., Yang, Y., Zhang, P., Zhong, W., Wang, Y., Wang, Q., Xu, Y., Li, M., Li, X., Zheng, M., Chen, L., and Li, H · 2020
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Discovery of anti-sars-cov-2 agents from commercially available flavor via docking screening
Zhang, J.-J., Shen, X., Yan, Y.-M., Yan, W., and Cheng, Y.-X · 2020
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Network-based drug repurposing for novel coronavirus 2019-ncov/sars-cov-2
Zhou, Y., Hou, Y., Shen, J., Huang, Y., Martin, W., and Cheng, F · 2020
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D3similarity: A ligand-based approach for predicting drug targets and for virtual screening of active compounds against covid-19
Zhu, Z., Wang, X., Yang, Y., Zhang, X., Mu, K., Shi, Y., Peng, C., Xu, Z., et al · 2020
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MoleculeNet: A benchmark for molecular machine learning
Wu, Z., Ramsundar, B., Feinberg, E., Gomes, J., Geniesse, C., Pappu, A. S., Leswing, K., and Pande, V · 2041
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