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Theoretical and Computational Chemistry

Working Paper

Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

Yashaswi Pathak, Siddhartha Laghuvarapu, Sarvesh Mehta, U. Deva Priyakumar

Version 2 posted 10 December 2019

1,386

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Chemical Engineering and Industrial Chemistry

Working Paper

Chemical Accuracy Prediction of Molecular Solvation and Partition in Ionic Liquids with Educated Estimators

Zuo-yuan Zhang, Xiaohui Wang, Qiaole He, Zhaoxi Sun

Version 1 posted 24 August 2023

83

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Earth, Space, and Environmental Chemistry

Working Paper

Molecular Modelling of Ionic Liquids: Force-Field Validation and Thermodynamic Perspective from Large-Scale Fast-Growth Solvation Free Energy Calculations

Zhaoxi Sun, Mao Wang, Qiaole He, Zhirong Liu

Version 1 posted 03 January 2022

275

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3

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

Machine learning from quantum chemistry to predict experimental solvent effects on reaction rates

Yunsie Chung, William H. Green

Version 3 posted 10 January 2024

993

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Theoretical and Computational Chemistry

Working Paper

Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using A Neural Network Potential

Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, Shuzhe Wang, Adam Baskerville, Kavindri Ranasinghe, Thierry Langer, Geoffrey Wood, Marcus Wieder, Stefan Boresch

Version 2 posted 01 March 2024

620

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Theoretical and Computational Chemistry

Working Paper

Multi-Solvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors

Vigneshwari Subramanian, Ekaterina Ratkova, David Palmer, Ola Engkvist, Maxim Fedorov, Antonio Llinas

Version 1 posted 06 February 2020

433

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1

Citations

Biological and Medicinal Chemistry

Working Paper

A Computational Physics-based Approach to Predict Unbound Brain-to-Plasma Partition Coefficient, Kp,uu

Morgan Lawrenz, Mats Svensson, Mitsunori Kato, Karen Dingley, Jackson Chief Elk, Zhe Nie, Yefen Zou, Zachary Kaplan, H. Rachel Lagiakos, Hideyuki Igawa, Eric Therrien

Version 1 posted 13 January 2023

2,036

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Physical Chemistry

Working Paper

Predicting Octanol/water Partition Coefficients Using Molecular Simulation for the SAMPL7 Challenge: Comparing the Use of Neat and Water Saturated 1-Octanol

Spencer J. Sabatino, Andrew Paluch

Version 1 posted 05 May 2021

660

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Theoretical and Computational Chemistry

Working Paper

Toward Predicting Solubility of Arbitrary Solutes in Arbitrary Solvents. 1: Prediction of Density and Refractive Index Using Machine Learning Algorithms with correlation-group parallel feature analysis

Brian Hu, Jingchen Zhai, Xiguang Qi, Xibing He, Junmei Wang

Version 1 posted 01 November 2023

165

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Physical Chemistry

Working Paper

A Molecular Dynamics Study of the Solvation of Carbon Dioxide and Other Compounds in the Ionic Liquids [emim][B(CN)4] and [emim][NTf2]

Ana Silveira, Selva Pereda, Frederico W. Tavares, Charlles Abreu

Version 1 posted 18 September 2018

922

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1

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12 results in Solvation free energy in Keywords: Solvation free energy

Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

Chemical Accuracy Prediction of Molecular Solvation and Partition in Ionic Liquids with Educated Estimators

Molecular Modelling of Ionic Liquids: Force-Field Validation and Thermodynamic Perspective from Large-Scale Fast-Growth Solvation Free Energy Calculations

Machine learning from quantum chemistry to predict experimental solvent effects on reaction rates

Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using A Neural Network Potential

Multi-Solvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors

A Computational Physics-based Approach to Predict Unbound Brain-to-Plasma Partition Coefficient, Kp,uu

Predicting Octanol/water Partition Coefficients Using Molecular Simulation for the SAMPL7 Challenge: Comparing the Use of Neat and Water Saturated 1-Octanol

Toward Predicting Solubility of Arbitrary Solutes in Arbitrary Solvents. 1: Prediction of Density and Refractive Index Using Machine Learning Algorithms with correlation-group parallel feature analysis

A Molecular Dynamics Study of the Solvation of Carbon Dioxide and Other Compounds in the Ionic Liquids [emim][B(CN)4] and [emim][NTf2]

12 results in Keywords: Solvation free energy