ACCELERATING PHARMACEUTICAL INNOVATION: THE IMPACT OF AI ON DRUG DISCOVERY
Keywords:
AI, Drug Discovery, Machine Learning, Deep Learning, Pharmaceutical Research, Virtual Screening, Molecular Docking, Generative ModelsAbstract
The integration of artificial intelligence (AI) and machine learning technologies in drug discovery has the potential to revolutionize the pharmaceutical industry. Traditional drug discovery processes are time-consuming, costly, and often inefficient, with the average drug development timeline spanning over a decade and costs exceeding billions of dollars. However, AI-powered approaches offer a transformative solution by efficiently analyzing vast amounts of data, predicting molecular interactions, and identifying promising drug candidates. This article explores the various methodologies employed in AI-driven drug discovery, including deep learning models, virtual screening, molecular docking, and generative models. The results section talks about several successful case studies that show how AI can speed up the search for new therapeutic agents. For example, powerful inhibitors for cancer-related enzymes were found, and drug candidates for obsessive-compulsive disorder and antibiotic-resistant bacteria were made very quickly. Despite the promising results, challenges such as data quality, model interpretability, and experimental validation need to be addressed to fully realize the potential of AI in drug discovery.
References
DiMasi, J. A., Grabowski, H. G., & Hansen, R. W. (2016). Innovation in the pharmaceutical industry: New estimates of R&D costs. Journal of Health Economics, 47, 20-33.
Tufts Center for the Study of Drug Development. (2014). Cost to Develop and Win Marketing Approval for a New Drug Is $2.6 Billion. https://csdd.tufts.edu/news/complete_story/pr_tufts_csdd_2014_cost_study
Hughes, J. P., Rees, S., Kalindjian, S. B., & Philpott, K. L. (2011). Principles of early drug discovery. British Journal of Pharmacology, 162(6), 1239-1249.
Vamathevan, J., Clark, D., Czodrowski, P., Dunham, I., Ferran, E., Lee, G., ... & Zhao, S. (2019). Applications of machine learning in drug discovery and development. Nature Reviews Drug Discovery, 18(6), 463-477.
Chen, H., Engkvist, O., Wang, Y., Olivecrona, M., & Blaschke, T. (2018). The rise of deep learning in drug discovery. Drug Discovery Today, 23(6), 1241-1250.
Agarwal, S., Dugar, D., & Sengupta, S. (2010). Ranking chemical structures for drug discovery: A new machine learning approach. Journal of Chemical Information and Modeling, 50(5), 716-731.
Lo, Y. C., Rensi, S. E., Torng, W., & Altman, R. B. (2018). Machine learning in chemoinformatics and drug discovery. Drug Discovery Today, 23(8), 1538-1546.
Kadurin, A., Aliper, A., Kazennov, A., Mamoshina, P., Vanhaelen, Q., Khrabrov, K., & Zhavoronkov, A. (2017). The cornucopia of meaningful leads: Applying deep adversarial autoencoders for new molecule development in oncology. Oncotarget, 8(7), 10883-10890.
Paul, D., Sanap, G., Shenoy, S., Kalyane, D., Kalia, K., & Tekade, R. K. (2021). Artificial intelligence in drug discovery and development. Drug Discovery Today, 26(1), 80-93.
Exscientia. (2020). Exscientia announces first AI-designed molecule for immuno-oncology to enter clinical trials. https://www.exscientia.ai/news-insights/exscientia-announces-first-ai-designed-molecule-for-immuno-oncology
Chen, H., Engkvist, O., Wang, Y., Olivecrona, M., & Blaschke, T. (2018). The rise of deep learning in drug discovery. Drug Discovery Today, 23(6), 1241-1250.
Kearnes, S., McCloskey, K., Berndl, M., Pande, V., & Riley, P. (2016). Molecular graph convolutions: moving beyond fingerprints. Journal of Computer-Aided Molecular Design, 30(8), 595-608.
Gaulton, A., Bellis, L. J., Bento, A. P., Chambers, J., Davies, M., Hersey, A., ... & Overington, J. P. (2012). ChEMBL: a large-scale bioactivity database for drug discovery. Nucleic Acids Research, 40(D1), D1100-D1107.
Mendez, D., Gaulton, A., Bento, A. P., Chambers, J., De Veij, M., Félix, E., ... & Leach, A. R. (2019). ChEMBL: towards direct deposition of bioassay data. Nucleic Acids Research, 47(D1), D930-D940.
Lavecchia, A. (2015). Machine-learning approaches in drug discovery: methods and applications. Drug Discovery Today, 20(3), 318-331.
Mayr, A., Klambauer, G., Unterthiner, T., Steijaert, M., Wegner, J. K., Ceulemans, H., ... & Hochreiter, S. (2018). Large-scale comparison of machine learning methods for drug target prediction on ChEMBL. Chemical Science, 9(24), 5441-5451.
Kitchen, D. B., Decornez, H., Furr, J. R., & Bajorath, J. (2004). Docking and scoring in virtual screening for drug discovery: methods and applications. Nature Reviews Drug Discovery, 3(11), 935-949.
Wallach, I., Dzamba, M., & Heifets, A. (2015). AtomNet: A deep convolutional neural network for bioactivity prediction in structure-based drug discovery. arXiv preprint arXiv:1510.02855.
Wallach, I., & Heifets, A. (2018). Most ligand-based benchmarks measure overfitting rather than accuracy. Journal of Chemical Information and Modeling, 58(5), 916-932.
Gupta, A., Müller, A. T., Huisman, B. J., Fuchs, J. A., Schneider, P., & Schneider, G. (2018). Generative recurrent networks for de novo drug design. Molecular Informatics, 37(1-2), 1700111.
Kadurin, A., Aliper, A., Kazennov, A., Mamoshina, P., Vanhaelen, Q., Khrabrov, K., & Zhavoronkov, A. (2017). The cornucopia of meaningful leads: Applying deep adversarial autoencoders for new molecule development in oncology. Oncotarget, 8(7), 10883-10890.
Zhang, L., Tan, J., Han, D., & Zhu, H. (2017). From machine learning to deep learning: progress in machine intelligence for rational drug discovery. Drug Discovery Today, 22(11), 1680-1685.
Cheng, F., Liu, C., Jiang, J., Lu, W., Li, W., Liu, G., ... & Tang, Y. (2012). Prediction of drug-target interactions and drug repositioning via network-based inference. PLoS Computational Biology, 8(5), e1002503.
Mak, K. K., & Pichika, M. R. (2019). Artificial intelligence in drug development: present status and future prospects. Drug Discovery Today, 24(3), 773-780.
Zhavoronkov, A., Ivanenkov, Y. A., Aliper, A., Veselov, M. S., Aladinskiy, V. A., Aladinskaya, A. V., ... & Aspuru-Guzik, A. (2019). Deep learning enables rapid identification of potent DDR1 kinase inhibitors. Nature Biotechnology, 37(9), 1038-1040.
Exscientia. (2020). Exscientia announces first AI-designed molecule for immuno-oncology to enter clinical trials. https://www.exscientia.ai/news-insights/exscientia-announces-first-ai-designed-molecule-for-immuno-oncology
Stokes, J. M., Yang, K., Swanson, K., Jin, W., Cubillos-Ruiz, A., Donghia, N. M., ... & Collins, J. J. (2020). A deep learning approach to antibiotic discovery. Cell, 180(4), 688-702.
Schneider, G. (2018). Automating drug discovery. Nature Reviews Drug Discovery, 17(2), 97-113.
Downloads
Published
Issue
Section
License
Copyright (c) 2024 Amit Taneja (Author)

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.