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6 results in Keywords: logP

Theoretical and Computational Chemistry

Working Paper

Interpretable attribution assignment for octanol-water partition coefficient

Daisuke Yokogawa, Kayo Suda

Version 2 posted 19 April 2023

250

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Theoretical and Computational Chemistry

Working Paper

Benchmarking computational methods to calculate the octanol/water partition coefficients of a diverse set of organic molecules

Alondra López-Colón, Mariela E. Santiago-Mercado, Jonathan I. Aguirre-Santiago, Ariana de Jesús-Hernández, Jenlyan Negrón-Hernández, Luis M. Negrón, Dalvin D. Méndez-Hernández

Version 1 posted 19 October 2021

315

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Biological and Medicinal Chemistry

Working Paper

Boronic ester derivative-dependent activity of parthenolide analogues

Xingjian Li, George Williams, Alex Quy, Yiming Zhao, Louise Male, Eric Anslyn, Tatjana Stankovic, Andrew Leach, Angelo Agathanggelou, John Fossey

Version 2 posted 28 October 2021

489

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Physical Chemistry

Working Paper

Prediction of Toluene/Water Partition Coefficient in the SAMPL9 Blind Challenge: Assessment of Machine Learning and IEF-PCM/MST Continuum Solvation Models

William J. Zamora Ramírez, Antonio Viayna, Silvana Pinheiro, Carles Curutchet, Laia Bisbal, Rebeca Ruiz, Clara Ràfols, F. Javier Luque

Version 1 posted 30 March 2023

316

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Theoretical and Computational Chemistry

Working Paper

Search for Multi-Stage Mutation Resistant HIV Drug: A DFT Study

Arijit Bag

Version 1 posted 02 January 2020

497

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Theoretical and Computational Chemistry

Working Paper

Evaluation of Log P, pKa and Log D Predictions from the SAMPL7 Blind Challenge

Teresa Danielle Bergazin, Nicolas Tielker, Yingying Zhang, Junjun Mao, Marilyn R. Gunner, karol francisco, Carlo Ballatore, Stefan Kast, David Mobley

Version 1 posted 22 April 2021

829

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6 results in logP in Keywords: logP

Interpretable attribution assignment for octanol-water partition coefficient

Benchmarking computational methods to calculate the octanol/water partition coefficients of a diverse set of organic molecules

Boronic ester derivative-dependent activity of parthenolide analogues

Prediction of Toluene/Water Partition Coefficient in the SAMPL9 Blind Challenge: Assessment of Machine Learning and IEF-PCM/MST Continuum Solvation Models

Search for Multi-Stage Mutation Resistant HIV Drug: A DFT Study

Evaluation of Log P, pKa and Log D Predictions from the SAMPL7 Blind Challenge

6 results in Keywords: logP