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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Structure Based Virtual Screening

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2 results in Keywords: Structure Based Virtual Screening

Biological and Medicinal Chemistry

Graph neural networks and molecular docking as two complementary approaches for virtual screening: a case study on Cruzain

Adriano Martin Luchi, José Leonardo Gomez Chávez, Roxana Noelia Villafañe, Germán Andrés Conti, Ernesto Rafael Pérez, Emilio Angelina, Nélida María Peruchena

Version 1 posted 21 December 2022

301

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Theoretical and Computational Chemistry

An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings

Irene Maffucci, Xiao Hu, Valentina Fumagalli, Alessandro Contini

Version 1 posted 11 September 2017

1,454

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