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...
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...
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...
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...
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...
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...
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...
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...
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...
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...
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