AIMC Topic: Solubility
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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...
Computational simulation and target prediction studies of solubility optimization of decitabine through supercritical solvent.
Scientific reports
Nov 7, 2022
Computational analysis of drug solubility was carried out using machine learning approach. The solubility of Decitabine as model drug in supercritical CO was studied as function of pressure and temperature to assess the feasibility of that for produc...
Fast Prediction of Lipophilicity of Organofluorine Molecules: Deep Learning-Derived Polarity Characters and Experimental Tests.
Journal of chemical information and modeling
Oct 12, 2022
Fast and accurate estimation of lipophilicity for organofluorine molecules is in great demand for accelerating drug and materials discovery. A lipophilicity data set of organofluorine molecules (OFL data set), containing 1907 samples, is constructed ...
Can We Predict Clinical Pharmacokinetics of Highly Lipophilic Compounds by Integration of Machine Learning or In Vitro Data into Physiologically Based Models? A Feasibility Study Based on 12 Development Compounds.
Molecular pharmaceutics
Sep 23, 2022
While high lipophilicity tends to improve potency, its effects on pharmacokinetics (PK) are complex and often unfavorable. To predict clinical PK in early drug discovery, we built human physiologically based PK (PBPK) models integrating either (i) ma...
Application of CO Supercritical Fluid to Optimize the Solubility of Oxaprozin: Development of Novel Machine Learning Predictive Models.
Molecules (Basel, Switzerland)
Sep 6, 2022
Over the last years, extensive motivation has emerged towards the application of supercritical carbon dioxide (SCCO) for particle engineering. SCCO has great potential for application as a green and eco-friendly technique to reach small crystalline p...
Development of GBRT Model as a Novel and Robust Mathematical Model to Predict and Optimize the Solubility of Decitabine as an Anti-Cancer Drug.
Molecules (Basel, Switzerland)
Sep 2, 2022
The efficient production of solid-dosage oral formulations using eco-friendly supercritical solvents is known as a breakthrough technology towards developing cost-effective therapeutic drugs. Drug solubility is a significant parameter which must be m...
Continuous Manufacturing and Molecular Modeling of Pharmaceutical Amorphous Solid Dispersions.
AAPS PharmSciTech
Sep 2, 2022
Amorphous solid dispersions enhance solubility and oral bioavailability of poorly water-soluble drugs. The escalating number of drugs with poor aqueous solubility, poor dissolution, and poor oral bioavailability is an unresolved problem that requires...
Anti-Cancer Drug Solubility Development within a Green Solvent: Design of Novel and Robust Mathematical Models Based on Artificial Intelligence.
Molecules (Basel, Switzerland)
Aug 12, 2022
Nowadays, supercritical CO(SC-CO) is known as a promising alternative for challengeable organic solvents in the pharmaceutical industry. The mathematical prediction and validation of drug solubility through SC-CO system using novel artificial intelli...
A Novel Artificial Intelligence System in Formulation Dissolution Prediction.
Computational intelligence and neuroscience
Aug 8, 2022
Artificial neural network (ANN) techniques are widely used to screen the data and predict the experimental result in pharmaceutical studies. In this study, a novel dissolution result prediction and screen system with a backpropagation network and reg...
Design of predictive model to optimize the solubility of Oxaprozin as nonsteroidal anti-inflammatory drug.
Scientific reports
Jul 30, 2022
These days, many efforts have been made to increase and develop the solubility and bioavailability of novel therapeutic medicines. One of the most believable approaches is the operation of supercritical carbon dioxide fluid (SC-CO). This operation ha...
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