Machine learning with physicochemical relationships: solubility prediction in organic solvents and water
Solubility prediction remains a critical challenge in drug development, synthetic route and
chemical process design, extraction and crystallisation. Here we report a successful …
chemical process design, extraction and crystallisation. Here we report a successful …
Novel computational approach by combining machine learning with molecular thermodynamics for predicting drug solubility in solvents
K Ge, Y Ji - Industrial & Engineering Chemistry Research, 2021 - ACS Publications
In this work, a novel strategy that combined molecular thermodynamic and machine learning
was proposed to accurately predict the solubility of drugs in various solvents. The strategy …
was proposed to accurately predict the solubility of drugs in various solvents. The strategy …
Blinded predictions and post hoc analysis of the second solubility challenge data: exploring training data and feature set selection for machine and deep learning …
JGM Conn, JW Carter, JJA Conn… - Journal of Chemical …, 2023 - ACS Publications
Accurate methods to predict solubility from molecular structure are highly sought after in the
chemical sciences. To assess the state of the art, the American Chemical Society organized …
chemical sciences. To assess the state of the art, the American Chemical Society organized …
Toward physics-based solubility computation for pharmaceuticals to rival informatics
We demonstrate that physics-based calculations of intrinsic aqueous solubility can rival
cheminformatics-based machine learning predictions. A proof-of-concept was developed for …
cheminformatics-based machine learning predictions. A proof-of-concept was developed for …
Solubility Prediction and Dissolution Mechanism Analysis of Etodolac in Complex Polymer Solutions Based on Thermodynamic and Interfacial Mass Transfer Models
M Zhang, K Ge, Y Chen, Y Ji - Industrial & Engineering Chemistry …, 2023 - ACS Publications
In this work, the solubilities and dissolution profiles of etodolac were determined in water
with four polymers (PEG 6000, PEG 20000, PVP K25, and HPMC E3) at 300.15 305.15 …
with four polymers (PEG 6000, PEG 20000, PVP K25, and HPMC E3) at 300.15 305.15 …
Predicting small molecules solubility on endpoint devices using deep ensemble neural networks
Aqueous solubility is a valuable yet challenging property to predict. Computing solubility
using first-principles methods requires accounting for the competing effects of entropy and …
using first-principles methods requires accounting for the competing effects of entropy and …
[HTML][HTML] Prediction of aqueous solubility of a strongly soluble solute from molecular simulation
The prediction of solubilities of compounds by means of molecular simulation has been
receiving increasing attention due to the key role played by solubility in countless …
receiving increasing attention due to the key role played by solubility in countless …