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Nature Communications|October 17, 2025
AQuaRef: machine learning accelerated quantum refinement of protein structuresRoman Zubatyuk, Malgorzata Biczysko, Kavindri Ranasinghe, et al.Biorxiv : the Preprint Server for Biology|July 29, 2024
AQuaRef: Machine learning accelerated quantum refinement of protein structuresRoman Zubatyuk, Malgorzata Biczysko, Kavindri Ranasinghe, et al.Journal of Chemical Theory and Computation|January 25, 2024
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and WorkflowsPavlo O Dral, Fuchun Ge, Yi-Fan Hou, et al.Chemical Society Reviews|May 23, 2020
Correction: QSAR without bordersEugene N Muratov, Jürgen Bajorath, Robert P Sheridan, et al.Chemical Society Reviews|May 2, 2020
QSAR without bordersEugene N Muratov, Jürgen Bajorath, Robert P Sheridan, et al.Chemical Society Reviews|July 2, 2021
A critical overview of computational approaches employed for COVID-19 drug discoveryEugene N Muratov, Rommie Amaro, Carolina H Andrade, et al.Journal of Chemical Information and Modeling|May 26, 2025
Active Learning-Guided Hit Optimization for the Leucine-Rich Repeat Kinase 2 WDR Domain Based on In Silico Ligand-Binding AffinitiesFilipp Gusev, Evgeny Gutkin, Francesco Gentile, et al.Nature Communications|June 4, 2021
Crowdsourced mapping of unexplored target space of kinase inhibitorsAnna Cichońska, Balaguru Ravikumar, Robert J Allaway, et al.IEEE Internet of Things Journal|July 5, 2022
Harnessing the Power of Smart and Connected Health to Tackle COVID-19: IoT, AI, Robotics, and Blockchain for a Better WorldFarshad Firouzi, Bahar Farahani, Mahmoud Daneshmand, et al.Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials|October 17, 2024
The seventh blind test of crystal structure prediction: structure ranking methodsLily M Hunnisett, Nicholas Francia, Jonas Nyman, et al.Pageof 10