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6 results in Keywords: fingerprint

Theoretical and Computational Chemistry

Effectiveness of molecular fingerprints for exploring the chemical space of natural products

Davide Boldini, Davide Ballabio, Viviana Consonni, Roberto Todeschini, Francesca Grisoni, Stephan Sieber

Version 2 posted 21 December 2023

551

Downloads

Organic Chemistry

Reaction Classification and Yield Prediction using the Differential Reaction Fingerprint DRFP

Daniel Probst, Philippe Schwaller, Jean-Louis Reymond

Version 1 posted 06 July 2021

983

Downloads

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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Biological and Medicinal Chemistry

MinKLIFSAI: a simple machine learning approach toward selective kinase inhibitor

Mohamed Abdelalim

Version 1 posted 01 October 2024

55

Downloads

Inorganic Chemistry

ELECTRUM: An Electron Configuration-based Universal Metal Fingerprint for Transition Metal Compounds

Angelo Frei, Markus Orsi

Version 1 posted 17 October 2024

184

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