AI in small molecule drug discovery

Madura K.P. Jayatunga, Wen Xie, Ludwig Ruder, Ulrik Schulze, Christoph Meier, AI in small-molecule drug discovery: a coming wave?, Nature Reviews Drug Discovery, 2022. https://www.nature.com/articles/d41573-022-00025-1

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Madura K.P. Jayatunga, Wen Xie, Ludwig Ruder, Ulrik Schulze, Christoph Meier, AI in small-molecule drug discovery: a coming wave?, Nature Reviews Drug Discovery, 2022. https://www.nature.com/articles/d41573-022-00025-1

Alex Devereson, Erwin Idoux, Matej Macak, Navraj Nagra, and Erika Stanzl, AI in biopharma research: A time to focus and scale, McKinsey, 2022. https://www.mckinsey.com/industries/life-sciences/our-insights/ai-in-biopharma-research-a-time-to-focus-and-scale

Andrea Volkamer, Sereina Riniker, Eva Nittinger, Jessica Lanini, Francesca Grisoni, Emma Evertsson, Raquel Rodríguez-Pérez, Nadine Schneider, Machine learning for small molecule drug discovery in academia and industry, Artificial Intelligence in the Life Sciences, Volume 3, 2023. https://www.sciencedirect.com/science/article/pii/S2667318522000265

Bin Huang, Lupeng Kong, Chao Wang, Fusong Ju, Qi Zhang, Jianwei Zhu, Tiansu Gong, Haicang Zhang, Chungong Yu, Wei-Mou Zheng, Dongbo Bu, Protein Structure Prediction: Challenges, Advances, and the Shift of Research Paradigms, Genomics, Proteomics & Bioinformatics, 2023. https://www.sciencedirect.com/science/article/pii/S1672022923000657#f0005

Megan Stanley, Marwin Segler, Fake it until you make it? Generative de novo design and virtual screening of synthesizable molecules, Current Opinion in Structural Biology, Volume 82, 2023. https://www.sciencedirect.com/science/article/pii/S0959440X2300132X

Geethu S., Vimina E.R., Protein Secondary Structure Prediction Using Cascaded Feature Learning Model, Applied Soft Computing, Volume 140, 2023. https://www.sciencedirect.com/science/article/abs/pii/S1568494623002600

Samuel J. Belfield, James W. Firman, Steven J. Enoch, Judith C. Madden, Knut Erik Tollefsen, Mark T.D. Cronin, A review of quantitative structure-activity relationship modelling approaches to predict the toxicity of mixtures, Computational Toxicology, Volume 25, 2023. https://www.sciencedirect.com/science/article/pii/S2468111322000391

Jian-Feng Zhong, Abdul Rauf, Muhammad Naeem, Jafer Rahman, Adnan Aslam, Quantitative structure-property relationships (QSPR) of valency based topological indices with Covid-19 drugs and application, Arabian Journal of Chemistry, Volume 14, Issue 7, 2021. https://www.sciencedirect.com/science/article/pii/S1878535221002550

Maud Parrot, Hamza Tajmouati, Vinicius Barros Ribeiro da Silva, Brian Ross Atwood, Robin Fourcade, Yann Gaston-Mathé, Nicolas Do Huu, Quentin Perron, Integrating synthetic accessibility with AI-based generative drug design, Journal of Cheminformatics, Volume 15, Article 83, 2023. https://jcheminf.biomedcentral.com/articles/10.1186/s13321-023-00742-8

Simon Johansson, Amol Thakkar, Thierry Kogej, Esben Bjerrum, Samuel Genheden, Tomas Bastys, Christos Kannas, Alexander Schliep, Hongming Chen, Ola Engkvist, AI-assisted synthesis prediction, Drug Discovery Today: Technologies, Volumes 32–33, 2019. https://www.sciencedirect.com/science/article/abs/pii/S1740674920300020