AIMC Topic: Biological Availability
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Prediction of In Vivo Pharmacokinetic Parameters and Time-Exposure Curves in Rats Using Machine Learning from the Chemical Structure.
Molecular pharmaceutics
Apr 12, 2022
Animal pharmacokinetic (PK) data as well as human and animal in vitro systems are utilized in drug discovery to define the rate and route of drug elimination. Accurate prediction and mechanistic understanding of drug clearance and disposition in anim...
Formulation and optimization of silymarin-encapsulated binary micelles for enhanced amyloid disaggregation activity.
Drug development and industrial pharmacy
Apr 9, 2022
Silymarin (SLY) is a natural hydrophobic polyphenol that possesses antioxidant and amyloid fibril (Aβ) inhibition activity, but its activity is hindered due to low aqueous solubility. In this study, SLY is encapsulated in binary micelle (SLY-BM) that...
Advances in Predictions of Oral Bioavailability of Candidate Drugs in Man with New Machine Learning Methodology.
Molecules (Basel, Switzerland)
Apr 28, 2021
Oral bioavailability (F) is an essential determinant for the systemic exposure and dosing regimens of drug candidates. F is determined by numerous processes, and computational predictions of human estimates have so far shown limited results. We descr...
An integrated computational methodology with data-driven machine learning, molecular modeling and PBPK modeling to accelerate solid dispersion formulation design.
European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V
Dec 7, 2020
Drugs in solid dispersion (SD) take advantage of fast and extended dissolution, thus attains a higher bioavailability than the crystal form. However, current development of SD relies on a random large-scale formulation screening method with low effic...
Optimizing Pharmacokinetic Property Prediction Based on Integrated Datasets and a Deep Learning Approach.
Journal of chemical information and modeling
Sep 1, 2020
Oral bioavailability (OBA)-related pharmacokinetic properties, such as aqueous solubility, lipophilicity, and intestinal membrane permeability, play a significant role in drug discovery. However, their measurement is usually costly and time-consuming...
Systems Pharmacological Approach to Investigate the Mechanism of for Application to Alzheimer's Disease.
Molecules (Basel, Switzerland)
Apr 17, 2019
(OC)-a traditional Chinese medicine (TCM)-has been reported to have large numbers of flavonoids, alkaloids, and triterpenoids. The previous studies on OC for treating Alzheimer's disease (AD) only focused on single targets and its mechanisms, while ...
Development of Simplified in Vitro P-Glycoprotein Substrate Assay and in Silico Prediction Models To Evaluate Transport Potential of P-Glycoprotein.
Molecular pharmaceutics
Apr 16, 2019
For efficient drug discovery and screening, it is necessary to simplify P-glycoprotein (P-gp) substrate assays and to provide in silico models that predict the transport potential of P-gp. In this study, we developed a simplified in vitro screening m...
Data Accuracy
Cell Membrane Permeability
Protein Transport
Intestinal Absorption
ATP Binding Cassette Transporter, Subfamily B
LLC-PK1 Cells
Central Nervous System Agents
Transfection
Biological Availability
Swine
ATP Binding Cassette Transporter, Subfamily B, Member 1
Drug Evaluation, Preclinical
Machine Learning
Computer Simulation
Reproducibility of Results
Animals
Drug Discovery
Smart systems for determination of drug's solubility.
Drug development and industrial pharmacy
Oct 17, 2018
The solubility of drugs is a crucial physicochemical property in the drug discovery or development process and for improving the bioavailability of drugs. There are various methods for evaluating the solubility of drugs including manual measurement m...
Prediction of bioavailability and toxicity of complex chemical mixtures through machine learning models.
Chemosphere
Oct 11, 2018
Empirical data from a 6-month mesocosms experiment were used to assess the ability and performance of two machine learning (ML) models, including artificial neural network (NN) and random forest (RF), to predict temporal bioavailability changes of co...
Nanocomplexes composed of chitosan derivatives and β-Lactoglobulin as a carrier for anthocyanins: Preparation, stability and bioavailability in vitro.
Food research international (Ottawa, Ont.)
Aug 22, 2018
To improve sustained-release property, stability and bioavailability of anthocyanins (ACNs) in vitro, we fabricated the nanocomplexes with chitosan hydrochloride (CHC), carboxymethyl chitosan (CMC) and β-Lactoglobulin (β-Lg). Response surface methodo...
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