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Solubility

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Combining machine learning and molecular simulations to predict the stability of amorphous drugs.

The Journal of chemical physics
Amorphous drugs represent an intriguing option to bypass the low solubility of many crystalline formulations of pharmaceuticals. The physical stability of the amorphous phase with respect to the crystal is crucial to bring amorphous formulations into...

A general optimization protocol for molecular property prediction using a deep learning network.

Briefings in bioinformatics
The key to generating the best deep learning model for predicting molecular property is to test and apply various optimization methods. While individual optimization methods from different past works outside the pharmaceutical domain each succeeded i...

Different molecular enumeration influences in deep learning: an example using aqueous solubility.

Briefings in bioinformatics
Aqueous solubility is the key property driving many chemical and biological phenomena and impacts experimental and computational attempts to assess those phenomena. Accurate prediction of solubility is essential and challenging, even with modern comp...

Improvement of solubility and dissolution of ebastine by fabricating phosphatidylcholine/ bile salt bilosomes.

Pakistan journal of pharmaceutical sciences
Although ebastine (EBT) can impede histamine-induced skin allergic reaction and persuade long acting selective H1 receptor antagonistic effects but its poor water solubility circumscribed its clinical application. The main objective of this research ...

Develop machine learning-based regression predictive models for engineering protein solubility.

Bioinformatics (Oxford, England)
MOTIVATION: Protein activity is a significant characteristic for recombinant proteins which can be used as biocatalysts. High activity of proteins reduces the cost of biocatalysts. A model that can predict protein activity from amino acid sequence is...

DeepSol: a deep learning framework for sequence-based protein solubility prediction.

Bioinformatics (Oxford, England)
MOTIVATION: Protein solubility plays a vital role in pharmaceutical research and production yield. For a given protein, the extent of its solubility can represent the quality of its function, and is ultimately defined by its sequence. Thus, it is imp...

The Influence of Mechanical Rubbing on the Dissolution of Blood Clots.

Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual International Conference
Mechanical rubbing of blood clots is a potential minimally-invasive method for clearing clogged blood vessels. In this work, we investigate the influence of the interaction of the tip of a helical robot with blood clots. This interaction enables the ...

Formulation and solid state characterization of carboxylic acid-based co-crystals of tinidazole: An approach to enhance solubility.

Polimery w medycynie
BACKGROUND: Tinidazole (TNZ) is an anti-parasite drug used in the treatment of a variety of amebic and parasitic infections. It has low solubility in aqueous media and is categorized under Class II of the Biopharmaceutical Classification System.

The preparation and physicochemical characterization of eprosartan mesylate-laden polymeric ternary solid dispersions for enhanced solubility and dissolution rate of the drug.

Polimery w medycynie
BACKGROUND: Eprosartan mesylate is a poorly water-soluble drug. It does not dissolve well in the aqueous gastrointestinal fluid, which means it is not absorbed well via the oral route, because a drug can cross cell membranes when it is dissolved in t...

Machine learning in computational biology to accelerate high-throughput protein expression.

Bioinformatics (Oxford, England)
MOTIVATION: The Human Protein Atlas (HPA) enables the simultaneous characterization of thousands of proteins across various tissues to pinpoint their spatial location in the human body. This has been achieved through transcriptomics and high-throughp...