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4 results in Keywords: hts

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

1,786

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GLAS : An open-source easily expandable Git-based Scheduling Architecture for integral Lab Automation

Jean-Charles Cousty, Tanguy Cavagna, Alec Schmidt, Edy Mariano, Keyan Villat, Florian de Nanteuil, Pascal Miéville

Version 4 posted 18 July 2024

671

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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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Biological and Medicinal Chemistry

The discovery of high affinity and metabolically stable allosteric cyclin-dependent kinase 2 (CDK2) inhibitors from screening through lead optimization

Erik B. Faber, Nan Wang, Kristen John, Luxin Sun, David Burban, Henry L. Wong, Rawle Francis, Defeng Tian, Kwon H. Hong, An Yang, Liming Wang, Mazen Elsaid, Hira Khalid, Nicholas Levinson, Ernst Schönbrunn, Jon E. Hawkinson, Gunda Georg

Version 2 posted 18 August 2022

872

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