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Biological and Medicinal Chemistry

Working Paper

Modeling Physico-Chemical ADMET Endpoints With Multitask Graph Convolutional Networks

Floriane Montanari, Lara Kuhnke, Antonius ter Laak, Djork-Arné Clevert

Version 1 posted 02 August 2019

816

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Theoretical and Computational Chemistry

Working Paper

A Bayesian Approach to Predict Solubility Parameters

Benjamin Sanchez-Lengeling, Loic Roch, Jose Dario Perea, Stefan Langner, Christoph J. Brabec, Alan Aspuru-Guzik

Version 2 posted 16 July 2018

2,039

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Biological and Medicinal Chemistry

Working Paper

Highly Purified Glucose Isomerase Crystals Under Microgravity Conditions Grow as Fast as Those on the Ground Do

Yoshihisa Suzuki, Ai Ninomiya, Seijiro Fukuyama, Taro Shimaoka, Masae Nagai, Koji Inaka, Shin-ichiro Yanagiya, Takehiko Sone, Shingo Wachi, Satoshi Kawaguchi, Yasutomo Arai, Katsuo Tsukamoto

Version 2 posted 29 June 2022

498

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Physical Chemistry

Working Paper

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

742

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1

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Energy

Working Paper

Design localized high concentration electrolytes via donor number and solubility

Juner Chen, Han Zhang, Changming Ke, Shi Liu, Jianhui Wang

Version 1 posted 16 August 2022

1,386

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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

779

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Biological and Medicinal Chemistry

Working Paper

STOPLIGHT: A Hit Scoring Calculator

James Wellnitz, Holli-Joi Martin, Mohammad Hossain, Marielle Rath, Colton Fox, Konstantin Popov, Timothy Willson, Eugene Muratov, Alexander Tropsha

Version 1 posted 24 August 2023

275

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Polymer Science

Working Paper

Characteristics and challenges of Poly(ethylene-co-vinyl acetate) solution electrospinning

Laura Unverzagt, Oleksandr Dolynchuk, Olaf Lettau, Christian Wischke

Version 1 posted 18 January 2024

131

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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

900

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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

614

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Refine Search

27 results in solubility in Keywords: solubility

Modeling Physico-Chemical ADMET Endpoints With Multitask Graph Convolutional Networks

A Bayesian Approach to Predict Solubility Parameters

Highly Purified Glucose Isomerase Crystals Under Microgravity Conditions Grow as Fast as Those on the Ground Do

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

Design localized high concentration electrolytes via donor number and solubility

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

STOPLIGHT: A Hit Scoring Calculator

Characteristics and challenges of Poly(ethylene-co-vinyl acetate) solution electrospinning

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

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

27 results in Keywords: solubility