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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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integration

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4 results in Keywords: integration

Theoretical and Computational Chemistry

On The Importance of Accurate Algorithms for Reliable Molecular Dynamics Simulations

Berk Hess, David van der Spoel, Mark J. Abraham, Erik Lindahl

Version 1 posted 31 December 2019

2,430

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6

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Theoretical and Computational Chemistry

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

David Buterez, Jon Paul Janet, Steven J. Kiddle, Pietro Liò

Version 1 posted 14 November 2022

565

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Theoretical and Computational Chemistry

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

David Buterez, Jon Paul Janet, Steven Kiddle, Dino Oglic, Pietro Liò

Version 3 posted 19 January 2024

1,804

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Theoretical and Computational Chemistry

SmartGraph API: Programmatic Knowledge Mining in Network- Pharmacology Setting

Gergely Zahoránszky-Kőhalmi, Brandon Walker, Nathan Miller, Brett Yang, Dhatri V. L. Penna, Jessica Binder, Timothy Sheils, Ke Wang, Jennifer King, Hythem Sidky, Sridhar Vuyyuru, Jeyaraman Soundarajan, Samuel G. Michael, Alexander G. Godfrey, Tudor I. Oprea

Version 1 posted 17 January 2024

152

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