AIMC Topic: Solubility

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Predicting drug solubility in organic solvents mixtures: A machine-learning approach supported by high-throughput experimentation.

International journal of pharmaceutics May 18, 2024
A novel approach based on supervised machine-learning is proposed to predict the solubility of drugs and drug-like molecules in mixtures of organic solvents. Similar to quantitative structure-property relationship (QSPR) models, different solvent typ...
Least-Squares Analysis Pharmaceutical Preparations Temperature Organic Chemicals Machine Learning High-Throughput Screening Assays Quantitative Structure-Activity Relationship Solubility Solvents
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Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen.

Molecules (Basel, Switzerland) May 14, 2024
Deep eutectic solvents (DESs) are commonly used in pharmaceutical applications as excellent solubilizers of active substances. This study investigated the tuning of ibuprofen and ketoprofen solubility utilizing DESs containing choline chloride or bet...
Machine Learning Solubility Deep Eutectic Solvents Hydrogen Bonding Ketoprofen Cyclooxygenase Inhibitors Ibuprofen Solvents
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Enhancing Protein Solubility via Glycosylation: From Chemical Synthesis to Machine Learning Predictions.

Biomacromolecules Apr 10, 2024
Glycosylation is a valuable tool for modulating protein solubility; however, the lack of reliable research strategies has impeded efficient progress in understanding and applying this modification. This study aimed to bridge this gap by investigating...
Glycosylation Glycoproteins Machine Learning Molecular Dynamics Simulation Solubility
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A prediction model based on artificial intelligence techniques for disintegration time and hardness of fast disintegrating tablets in pre-formulation tests.

BMC medical informatics and decision making Mar 27, 2024
BACKGROUND: The pharmaceutical industry is continually striving to innovate drug development and formulation processes. Orally disintegrating tablets (ODTs) have gained popularity due to their quick release and patient-friendly characteristics. The c...
Solubility Excipients Hardness Artificial Intelligence Humans Tablets
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Outline and background for the EU-OS solubility prediction challenge.

SLAS discovery : advancing life sciences R & D Mar 20, 2024
In June 2022, EU-OS came to the decision to make public a solubility data set of 100+K compounds obtained from several of the EU-OS proprietary screening compound collections. Leveraging on the interest of SLAS for screening scientific development it...
Humans Solubility Cheminformatics Machine Learning Drug Discovery
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Machine vision-based non-destructive dissolution prediction of meloxicam-containing tablets.

International journal of pharmaceutics Mar 17, 2024
Machine vision systems have emerged for quality assessment of solid dosage forms in the pharmaceutical industry. These can offer a versatile tool for continuous manufacturing while supporting the framework of process analytical technology, quality-by...
Meloxicam Multivariate Analysis Neural Networks, Computer Tablets Solubility Drug Industry
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Calculation of solvation force in molecular dynamics simulation by deep-learning method.

Biophysical journal Mar 4, 2024
Electrostatic calculations are generally used in studying the thermodynamics and kinetics of biomolecules in solvent. Generally, this is performed by solving the Poisson-Boltzmann equation on a large grid system, a process known to be time consuming....
Molecular Dynamics Simulation Solubility Solvents Thermodynamics Deep Learning
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The openOCHEM consensus model is the best-performing open-source predictive model in the First EUOS/SLAS joint compound solubility challenge.

SLAS discovery : advancing life sciences R & D Feb 3, 2024
The EUOS/SLAS challenge aimed to facilitate the development of reliable algorithms to predict the aqueous solubility of small molecules using experimental data from 100 K compounds. In total, hundred teams took part in the challenge to predict low, m...
Neural Networks, Computer Solubility Databases, Chemical Algorithms Consensus
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Integration of persistent Laplacian and pre-trained transformer for protein solubility changes upon mutation.

Computers in biology and medicine Jan 3, 2024
Protein mutations can significantly influence protein solubility, which results in altered protein functions and leads to various diseases. Despite tremendous effort, machine learning prediction of protein solubility changes upon mutation remains a c...
Solubility Machine Learning Amino Acid Sequence Mutation
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Rapid screening of ternary amorphous formulations by a spray drying robot.

International journal of pharmaceutics Dec 23, 2023
Spray drying is commonly used for producing amorphous solid dispersions to improve drug solubility. The development of such formulations typically relies on comprehensive excipient and composition screening, which requires the preparation of many spr...
Drug Compounding Spray Drying Polymers Solubility Robotics
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