Prediction of organic compound aqueous solubility using machine learning: a comparison study of descriptor-based and fingerprints-based models

Membrane Science Meets Machine Learning: Future and Potential Use in Assisting Membrane Material Design and Fabrication

(2023) Musabbir J. Talukder et al.   SEPARATION AND PURIFICATION REVIEWS

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

(2022) Florence H. Vermeire et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models

(2021) Dejun Jiang et al.   Journal of Cheminformatics

Solubility Prediction from Molecular Properties and Analytical Data Using an In-phase Deep Neural Network (Ip-DNN)

(2021) Atsushi Kurotani et al.   ACS Omega

Comparative analysis of molecular fingerprints in prediction of drug combination effects

(2021) B Zagidullin et al.   BRIEFINGS IN BIOINFORMATICS

Solubility study of sildenafil citrate in (2-propanol + water) binary mixtures at different temperatures

(2021) Kimia Vakili et al.   JOURNAL OF MOLECULAR LIQUIDS

Prediction of small-molecule compound solubility in organic solvents by machine learning algorithms

(2021) Zhuyifan Ye et al.   Journal of Cheminformatics

Pushing the limits of solubility prediction via quality-oriented data selection

(2020) Murat Cihan Sorkun et al.   iScience

Advanced control of membrane fouling in filtration systems using artificial intelligence and machine learning techniques: A critical review

(2019) Majid Bagheri et al.   PROCESS SAFETY AND ENVIRONMENTAL PROTECTION

A review on created QSPR models for predicting ionic liquids properties and their reliability from chemometric point of view

(2019) Bakhtyar Sepehri   JOURNAL OF MOLECULAR LIQUIDS

Mordred: a molecular descriptor calculator

(2018) Hirotomo Moriwaki et al.   Journal of Cheminformatics

OPERA models for predicting physicochemical properties and environmental fate endpoints

(2018) Kamel Mansouri et al.   Journal of Cheminformatics

Improved understanding of aqueous solubility modeling through topological data analysis

(2018) Mariam Pirashvili et al.   Journal of Cheminformatics

Beware of R2: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models

(2015) D. L. J. Alexander et al.   Journal of Chemical Information and Modeling

Aqueous Solubility Prediction: Do Crystal Lattice Interactions Help?

(2013) Maryam Salahinejad et al.   MOLECULAR PHARMACEUTICS

Optimizing solubility: Kinetic versus thermodynamic solubility temptations and risks

(2012) Christoph Saal et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

In Silico Prediction of Aqueous Solubility Using Simple QSPR Models: The Importance of Phenol and Phenol-like Moieties

(2012) Jogoth Ali et al.   Journal of Chemical Information and Modeling

Sublimation of Molecular Crystals: Prediction of Sublimation Functions on the Basis of HYBOT Physicochemical Descriptors and Structural Clusterization

(2010) German L. Perlovich et al.   CRYSTAL GROWTH & DESIGN

When is Chemical Similarity Significant? The Statistical Distribution of Chemical Similarity Scores and Its Extreme Values

(2010) Pierre Baldi et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

QSPR Studies on Aqueous Solubilities of Drug-Like Compounds

(2009) Pablo Duchowicz et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Solubility Challenge: Can You Predict Solubilities of 32 Molecules Using a Database of 100 Reliable Measurements?

(2008) Antonio Llinàs et al.   Journal of Chemical Information and Modeling