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Biological and Medicinal Chemistry

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Eelke B. Lenselink

2 results in Authors: Eelke B. Lenselink

Biological and Medicinal Chemistry

Construction of balanced, chemically dissimilar training, validation and test sets for machine learning on molecular datasets

Giovanni A. Tricarico, Johan Hofmans, Eelke B. Lenselink, Miriam López-Ramos, Marie-Pierre Dréanic, Pieter F. W. Stouten

Version 3 posted 29 March 2024

795

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Theoretical and Computational Chemistry

Enhancing hit discovery in virtual screening through accurate calculation of absolute protein-ligand binding free energies

Wei Chen, Di Cui, Steven V. Jerome, Mayako Michino, Eelke B. Lenselink, David Huggins, Alexandre Beautrait, Jeremie Vendome, Robert Abel, Richard A. Friesner, Lingle Wang

Version 3 posted 21 December 2022

4,006

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3

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