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A Robotics-Inspired Screening Algorithm for Molecular Caging Prediction

Oleksandr Kravchenko, Anastasiia Varava, Florian T. Pokorny, Sciprofile linkDidier Devaurs, Sciprofile linkLydia E. Kavraki, Danica Kragic
Journal of Chemical Information and Modeling , Volume 60, pp 1302-1316; doi:10.1021/acs.jcim.9b00945

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Keywords: algorithm / Screening / robotics / Encapsulate / guests / Pairs / Molecular caging complexes

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