ML for Drug Discovery (QSAR)

Capstone Papers

Top cited papers (250+ citations, 2018-2024) ranked by citation count.

#	Paper	Citations
1	Machine learning for molecular and materials science Keith T. Butler, Daniel W. Davies, Hugh Cartwright et al. Nature 2018	3,984
2	Considerations and Challenges in Studying Liquid-Liquid Phase Separation and Biomolecular Condensates Simon Alberti, Amy Gladfelter, Tanja Mittag Cell 2019	2,756
3	Applications of machine learning in drug discovery and development Jessica Vamathevan, Dominic A. Clark, Paul Czodrowski et al. Nature Reviews Drug Discovery 2019	2,563
4	Molecular and serological investigation of 2019-nCoV infected patients: implication of multiple shedding routes Wei Zhang, Ronghui Du, Bei Li et al. Emerging Microbes & Infections 2020	1,889
5	Inverse molecular design using machine learning: Generative models for matter engineering Benjamín Sánchez-Lengeling, Alán Aspuru‐Guzik Science 2018	1,843
6	The rise of deep learning in drug discovery Hongming Chen, Ola Engkvist, Yinhai Wang et al. Drug Discovery Today 2018	1,619
7	Analyzing Learned Molecular Representations for Property Prediction Kevin Yang, Kyle Swanson, Wengong Jin et al. Journal of Chemical Information and Modeling 2019	1,528
8	DeepDTA: deep drug–target binding affinity prediction Hakime Öztürk, Arzucan Özgür, Elif Özkırımlı Bioinformatics 2018	1,417
9	Worldwide emergence of resistance to antifungal drugs challenges human health and food security Matthew C. Fisher, Nichola J. Hawkins, Dominique Sanglard et al. Science 2018	1,392
10	Mordred: a molecular descriptor calculator Hirotomo Moriwaki, Yu‐Shi Tian, Norihito Kawashita et al. Journal of Cheminformatics 2018	1,347