Comments on prediction of the aqueous solubility using the general solubility equation (GSE) versus a genetic algorithm and a support vector machine model

D Alantary, S Yalkowsky - Pharmaceutical Development and …, 2018 - Taylor & Francis
The general solubility equation (GSE) is the state-of-the-art method for estimating the
aqueous solubilities of organic compounds. It is an extremely simple equation that …

Accurate predictions of drugs aqueous solubility via deep learning tools

P Gao, Z Liu, Y Tan, J Zhang, L Xu, Y Wang… - Journal of Molecular …, 2022 - Elsevier
In recent years, increasingly more data-driven approaches have been successfully applied
in various kinds of properties predictions for medicine industry, with considerable accuracy; …

A hybrid approach to aqueous solubility prediction using COSMO-RS and machine learning

N Mac Fhionnlaoich, J Zeglinski, M Simon… - … Research and Design, 2024 - Elsevier
Solubility prediction plays a pivotal role across pharmaceutical development, from drug
discovery through to process optimisation. This study presents a hybrid approach that …

Solubility challenge: can you predict solubilities of 32 molecules using a database of 100 reliable measurements?

A Llinàs, RC Glen, JM Goodman - Journal of chemical information …, 2008 - ACS Publications
Solubility is a key physicochemical property of molecules. Serious deficiencies exist in the
consistency and reliability of solubility data in the literature. The accurate prediction of …

Assessment of Hansen solubility parameters in deep eutectic solvents for solubility predictions

J Otárola-Sepúlveda, E Cea-Klapp, P Aravena… - Journal of Molecular …, 2023 - Elsevier
This study compares the solubility predictions of the Flory-Huggins based on the Hansen
Solubility Parameters (FH-HSP) model with those of openCOSMO-RS and PC-SAFT for …

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

A Tayyebi, AS Alshami, Z Rabiei, X Yu, N Ismail… - Journal of …, 2023 - Springer
A reliable and practical determination of a chemical species' solubility in water continues to
be examined using empirical observations and exhaustive experimental studies alone …

New QSPR study for the prediction of aqueous solubility of drug-like compounds

PR Duchowicz, A Talevi, LE Bruno-Blanch… - Bioorganic & medicinal …, 2008 - Elsevier
Solubility has become one of the key physicochemical screens at early stages of the drug
development process. Solubility prediction through Quantitative Structure–Property …

Free energy perturbation approach for accurate crystalline aqueous solubility predictions

RS Hong, AV Rojas, RM Bhardwaj… - Journal of Medicinal …, 2023 - ACS Publications
Early assessment of crystalline thermodynamic solubility continues to be elusive for drug
discovery and development despite its critical importance, especially for the ever-increasing …

Comparison of predictive ability of water solubility QSPR models generated by MLR, PLS and ANN methods

D Eros, G Keri, I Kovesdi, C Szantai-Kis… - Mini Reviews in …, 2004 - ingentaconnect.com
ADME/Tox computational screening is one of the most hot topics of modern drug research.
About one half of the potential drug candidates fail because of poor ADME/Tox properties …

Prediction of aqueous solubility of a diverse set of compounds using quantitative structure− property relationships

A Cheng, KM Merz - Journal of medicinal chemistry, 2003 - ACS Publications
“Fail early and fail fast” is the current paradigm that the pharmaceutical industry has adopted
widely. Removing non-drug-like compounds from the drug discovery lifecycle in the early …