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Theoretical and Computational Chemistry

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Harry Moore

4 results in Authors: Harry Moore

Biological and Medicinal Chemistry

Automated relative binding free energy calculations: from SMILES to ΔΔG

Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert de Groot, Vytautas Gapsys

Version 1 posted 25 August 2022

1,275

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Theoretical and Computational Chemistry

Icolos: A workflow manager for structure based post-processing of de novo generated small molecules

J. Harry Moore, Matthias R. Bauer, Jeff Guo, Atanas Patronov, Ola Engkvist, Christian Margreitter

Version 1 posted 01 February 2022

733

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1

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Stereoselective Palladium-Catalyzed C(sp3)–H Mono-Arylation of Piperidines and Tetrahydropyrans with a C(4) Directing Group

Amalia-Sofia Piticari, Daniele Antermite, Joe I. Higham, J. Harry Moore, Matthew P. Webster, James A Bull

Version 1 posted 08 November 2021

501

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Biological and Medicinal Chemistry

Acoustic Loudness Factor: An Experimental Parameter for Benchmarking Small Molecule Photoacoustic Probes

Frederik Brøndsted, Harry Shield, Jerimiah Moore, Xinqi Zhou, Yuan Fang, Cliff Stains

Version 1 posted 02 May 2024

236

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