AIMC Topic: Solubility

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Adapting physiologically-based pharmacokinetic models for machine learning applications.

Scientific reports Sep 11, 2023
Both machine learning and physiologically-based pharmacokinetic models are becoming essential components of the drug development process. Integrating the predictive capabilities of physiologically-based pharmacokinetic (PBPK) models within machine le...
Drug Evaluation, Preclinical Solubility Machine Learning
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Prospective Validation of Machine Learning Algorithms for Absorption, Distribution, Metabolism, and Excretion Prediction: An Industrial Perspective.

Journal of chemical information and modeling May 22, 2023
Absorption, distribution, metabolism, and excretion (ADME), which collectively define the concentration profile of a drug at the site of action, are of critical importance to the success of a drug candidate. Recent advances in machine learning algori...
Animals Solubility Drug Discovery Rats Random Forest Machine Learning Algorithms Humans
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Henry gas solubility optimization double machine learning classifier for neurosurgical patients.

PloS one May 11, 2023
This study aims to predict head trauma outcome for Neurosurgical patients in children, adults, and elderly people. As Machine Learning (ML) algorithms are helpful in healthcare field, a comparative study of various ML techniques is developed. Several...
Aged Adult Algorithms Random Forest Solubility Humans Child Neural Networks, Computer Support Vector Machine Machine Learning
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Building Machine Learning Small Molecule Melting Points and Solubility Models Using CCDC Melting Points Dataset.

Journal of chemical information and modeling May 1, 2023
Predicting solubility of small molecules is a very difficult undertaking due to the lack of reliable and consistent experimental solubility data. It is well known that for a molecule in a crystal lattice to be dissolved, it must, first, dissociate fr...
Water Solubility Machine Learning Octanols
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Convolutional neural network-based evaluation of chemical maps obtained by fast Raman imaging for prediction of tablet dissolution profiles.

International journal of pharmaceutics Apr 30, 2023
In this work, the capabilities of a state-of-the-art fast Raman imaging apparatus are exploited to gain information about the concentration and particle size of hydroxypropyl methylcellulose (HPMC) in sustained release tablets. The extracted informat...
Delayed-Action Preparations Hypromellose Derivatives Neural Networks, Computer Methylcellulose Tablets Solubility
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Application of an AI image analysis and classification approach to characterise dissolution and precipitation events in the flow through apparatus.

European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V Apr 27, 2023
Imaging and artificial intelligence (AI) approaches have been used with increasing frequency in pharmaceutical industry in recent years. Characterisation of processes such as drug dissolution and precipitation is vital in quality control testing and ...
Artificial Intelligence Quality Control Chemistry, Pharmaceutical Solubility Drug Liberation
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pH-dependent solubility prediction for optimized drug absorption and compound uptake by plants.

Journal of computer-aided molecular design Feb 17, 2023
Aqueous solubility is the most important physicochemical property for agrochemical and drug candidates and a prerequisite for uptake, distribution, transport, and finally the bioavailability in living species. We here present the first-ever direct ma...
Humans Neural Networks, Computer Machine Learning Animals Hydrogen-Ion Concentration Solubility Water Pharmaceutical Preparations
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Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models.

Journal of chemical information and modeling Feb 9, 2023
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 a "Second Solubility Challenge" in 2019, in which competitors we...
Deep Learning Solubility Algorithms Neural Networks, Computer Machine Learning
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Optimization of tamoxifen solubility in carbon dioxide supercritical fluid and investigating other molecular targets using advanced artificial intelligence models.

Scientific reports Jan 24, 2023
Particle size, shape and morphology can be considered as the most significant functional parameters, their effects on increasing the performance of oral solid dosage formulation are indisputable. Supercritical Carbon dioxide fluid (SCCO) technology i...
Solvents Carbon Dioxide Solubility Artificial Intelligence
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Perspective on a chemistry classification system for AI-assisted formulation development.

Journal of controlled release : official journal of the Controlled Release Society Nov 11, 2022
This perspective article draws a distinction between some of the well-known drug classification systems and a "Chemistry Classification System" (CCS). Rather than have drug classification based on some simple properties like solubility and permeabili...
Permeability Machine Learning Artificial Intelligence Solubility
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