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Theoretical and Computational Chemistry

Working Paper

A study of boosting molecular descriptors with quantum-derived features in prediction of maximum emission wavelengths of chromophores.

Bartłomiej Fliszkiewicz

Version 2 posted 25 June 2021

592

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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

770

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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

622

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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

366

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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

787

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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

800

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Organic Chemistry

Working Paper

An Explosophore-Based Approach Towards the Prediction of Energetic Material Sensitivity Properties

Jonas Rein, Jonathan M. Meinhardt, Julie L. Hofstra Wahlman, Matthew S. Sigman, Song Lin

Version 2 posted 10 August 2021

1,550

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1

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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

246

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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

89

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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

290

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14 results in QSPR in Keywords: QSPR

A study of boosting molecular descriptors with quantum-derived features in prediction of maximum emission wavelengths of chromophores.

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

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

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

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

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

An Explosophore-Based Approach Towards the Prediction of Energetic Material Sensitivity Properties

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

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

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

14 results in Keywords: QSPR