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Earth, Space, and Environmental Chemistry

Working Paper

Predicting Partition Coefficients of Short-Chain Chlorinated Paraffin Congeners by COSMO-RS-Trained Fragment Contribution Models

Satoshi Endo, Jort Hammer

Version 3 posted 28 September 2020

808

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Theoretical and Computational Chemistry

Working Paper

Application of the “EigenValue Analysis (EVANS)” Methodology to Build Quantitative Structure Pharmacokinetic Relationship Models

Anish Gomatam, Blessy Joseph, Mushtaque S. Shaikh, Poonam Advani, Evans C. Coutinho

Version 1 posted 13 January 2021

368

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Theoretical and Computational Chemistry

Working Paper

openOCHEM consensus model wins Kaggle First EUOS/SLAS Joint Compound Solubility Challenge

Andrea Kopp, Peter Hartog, Martin Šícho, Guillaume Godin, Igor Tetko

Version 1 posted 23 May 2023

296

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Theoretical and Computational Chemistry

Working Paper

QSPR Models for Predicting Critical Micelle Concentration of Gemini Cationic Surfactants Combining Machine-Learning Methods and Molecular Descriptors

Ely Setiawan, Mudasir Mudasir, Karna Wijaya

Version 1 posted 24 January 2020

775

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Physical Chemistry

Working Paper

Experimental Determination of Octanol-Water Partition Coefficients of Selected Natural Toxins

Carina Schoensee, Thomas Bucheli

Version 1 posted 09 December 2019

790

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Biological and Medicinal Chemistry

Working Paper

Interpretable deep-learning pKa prediction for small molecule drugs via atomic sensitivity analysis

Joseph DeCorte, Benjamin Brown, Jens Meiler

Version 1 posted 12 June 2024

285

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Agriculture and Food Chemistry

Working Paper

Computational Screening of Umami Tastants Using Deep Learning

Prantar Dutta, Kishore Gajula, Rakesh Gupta, Beena Rai

Version 1 posted 20 March 2024

195

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Theoretical and Computational Chemistry

Working Paper

QSPR AND ARTIFICIAL NEURAL NETWORK PREDICTIONS OF HYPERGOLIC IGNITION DELAYS FOR ENERGETIC IONIC LIQUIDS

Debasis Sengupta, Maciej Z. Pindera, J. Vernon Cole, Ghanshyam L. Vaghjiani

Version 1 posted 26 July 2023

92

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Theoretical and Computational Chemistry

Working Paper

Organic Solubility Prediction at the Limit of Aleatoric Uncertainty

Lucas Attia, Jackson W. Burns, Patrick S. Doyle, William H. Green

Version 1 posted 11 November 2024

109

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Materials Science

Working Paper

Property-Guided Generation of Complex Polymer Topologies Using Variational Autoencoders

Shengli Jiang, Adji Bousso Dieng, Michael Webb

Version 1 posted 20 February 2024

737

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Refine Search

15 results in QSPR in Keywords: QSPR

Predicting Partition Coefficients of Short-Chain Chlorinated Paraffin Congeners by COSMO-RS-Trained Fragment Contribution Models

Application of the “EigenValue Analysis (EVANS)” Methodology to Build Quantitative Structure Pharmacokinetic Relationship Models

openOCHEM consensus model wins Kaggle First EUOS/SLAS Joint Compound Solubility Challenge

QSPR Models for Predicting Critical Micelle Concentration of Gemini Cationic Surfactants Combining Machine-Learning Methods and Molecular Descriptors

Experimental Determination of Octanol-Water Partition Coefficients of Selected Natural Toxins

Interpretable deep-learning pKa prediction for small molecule drugs via atomic sensitivity analysis

Computational Screening of Umami Tastants Using Deep Learning

QSPR AND ARTIFICIAL NEURAL NETWORK PREDICTIONS OF HYPERGOLIC IGNITION DELAYS FOR ENERGETIC IONIC LIQUIDS

Organic Solubility Prediction at the Limit of Aleatoric Uncertainty

Property-Guided Generation of Complex Polymer Topologies Using Variational Autoencoders

15 results in Keywords: QSPR