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Physical Chemistry

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Challenges of the Use of Atomistic Simulations to Predict Solubilities of Drug-like Molecules

Guilherme Duarte Ramos Matos, David Mobley

Version 1 posted 10 May 2018

740

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1

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Physical Chemistry

Working Paper

Superconcentrated Electrolytes Widens Insertion Electrochemistry to Soluble Layered Halides

Nicolas Dubouis, Thomas Marchandier, Gwenaëlle Rousse, Florencia Marchini, François Fauth, Maxim Avdeev, Antonella Iadecola, Benjamin Porcheron, Michael Deschamps, Jean-Marie Tarascon, Alexis Grimaud

Version 1 posted 25 March 2021

602

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Physical Chemistry

Working Paper

The Phase Relationship Between the Pyrazinamide Polymorphs α and γ

Kangli Li, Gabin Gbabode, Maria Barrio, Josep-Lluis Tamarit, Marine Vergé-Depré, Benoît Robert, Ivo Rietveld

Version 1 posted 23 December 2019

394

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Physical Chemistry

Working Paper

Insights Into the Uptake of N2O5 by Aqueous Aerosol Using Chemically Accurate Many-Body Potentials

Vinicius Wilian D. Cruzeiro, Mirza Galib, David T. Limmer, Andreas W. Goetz

Version 1 posted 28 July 2021

286

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Biological and Medicinal Chemistry

Working Paper

A Free Energy Perturbation Approach to Estimate the Intrinsic Solubilities of Drug-like Small Molecules

Sayan Mondal, Gary Tresadern, Jeremy Greenwood, Byungchan Kim, Joe Kaus, Matt Wirtala, Thomas Steinbrecher, Lingle Wang, Craig Masse, Ramy Farid, Robert Abel

Version 1 posted 15 November 2019

2,321

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4

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Physical Chemistry

Working Paper

SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes

Jiahui Yu, Chengwei Zhang, Yingying Cheng, Yun-Fang Yang, Yuan-Bin She, Fengfan Liu, Weike Su, An Su

Version 3 posted 06 October 2022

749

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Physical Chemistry

Working Paper

Solubility of Polar and Non-Polar Aromatic Molecules in Subcritical Water: The Role of the Dielectric Constant

Nuno Galamba, Alexandre Paiva, Susana Barreiros, Pedro Simões

Version 1 posted 26 July 2019

938

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1

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Organic Chemistry

Working Paper

Designing solvent systems in chemical processes using self-evolving solubility databases and graph neural networks

Yeonjoon Kim, Hojin Jung, Sabari Kumar, Robert S. Paton, Seonah Kim

Version 3 posted 07 July 2023

1,038

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Theoretical and Computational Chemistry

Working Paper

Machine Learning in Prediction of Intrinsic Aqueous Solubility of Drug-like Compounds: Generalization, Complexity or Predictive Ability?

Mario Lovric, Kristina Pavlović, Petar Žuvela, Adrian Spataru, Bono Lučić, Roman Kern, Richard Ming Wah Wong

Version 1 posted 04 August 2020

601

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Chemical Engineering and Industrial Chemistry

Working Paper

Predicting Solubility Limits of Organic Solutes for a Wide Range of Solvents and Temperatures

Florence Vermeire, Yunsie Chung, William Green

Version 2 posted 08 June 2022

884

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26 results in solubility in Keywords: solubility

Challenges of the Use of Atomistic Simulations to Predict Solubilities of Drug-like Molecules

Superconcentrated Electrolytes Widens Insertion Electrochemistry to Soluble Layered Halides

The Phase Relationship Between the Pyrazinamide Polymorphs α and γ

Insights Into the Uptake of N2O5 by Aqueous Aerosol Using Chemically Accurate Many-Body Potentials

A Free Energy Perturbation Approach to Estimate the Intrinsic Solubilities of Drug-like Small Molecules

SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes

Solubility of Polar and Non-Polar Aromatic Molecules in Subcritical Water: The Role of the Dielectric Constant

Designing solvent systems in chemical processes using self-evolving solubility databases and graph neural networks

Machine Learning in Prediction of Intrinsic Aqueous Solubility of Drug-like Compounds: Generalization, Complexity or Predictive Ability?

Predicting Solubility Limits of Organic Solutes for a Wide Range of Solvents and Temperatures

26 results in Keywords: solubility