AIMC Topic: Solubility

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Ensemble Geometric Deep Learning of Aqueous Solubility.

Journal of chemical information and modeling Nov 21, 2023
Geometric deep learning is one of the main workhorses for harnessing the power of big data to predict molecular properties such as aqueous solubility, which is key to the pharmacokinetic improvement of drug candidates. Two ensembles of graph neural n...
Neural Networks, Computer Solubility Thermodynamics Deep Learning Water
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Neural Network Models for Predicting Solubility and Metabolism Class of Drugs in the Biopharmaceutics Drug Disposition Classification System (BDDCS).

European journal of drug metabolism and pharmacokinetics Oct 21, 2023
BACKGROUND AND OBJECTIVE: The biopharmaceutics drug disposition classification system (BDDCS) categorizes drugs into four classes on the basis of their solubility and metabolism. This framework allows for the study of the pharmacokinetics of transpor...
Biopharmaceutics Drug Interactions Solubility Neural Networks, Computer Pharmaceutical Preparations
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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...
Drug Discovery Rats Algorithms Animals Random Forest Solubility Humans Machine Learning
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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...
Random Forest Solubility Algorithms Neural Networks, Computer Adult Support Vector Machine Aged Machine Learning Child Humans
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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...
Machine Learning Water Octanols Solubility
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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...
Tablets Solubility Hypromellose Derivatives Delayed-Action Preparations Neural Networks, Computer Methylcellulose
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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 ...
Quality Control Chemistry, Pharmaceutical Solubility Drug Liberation Artificial Intelligence
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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...
Solubility Machine Learning Animals Humans Water Pharmaceutical Preparations Neural Networks, Computer Hydrogen-Ion Concentration
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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...
Neural Networks, Computer Machine Learning Deep Learning Algorithms Solubility
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