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Prediction method of pharmacokinetic parameters of small molecule drugs based on GCN network model
ContextAccurately predicting plasma protein binding rate (PPBR) and oral bioavailability (OBA) helps to better reveal the absorption and distribution...
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Design, Synthesis, SAR, Pharmacokinetic Prediction of New 4-Quinolones as Anti-Microbial Agents
Abstracts of new 4-quinolone derivatives was synthesized by conventional heating method. For the synthesized compounds, we performed pharmacokinetic...
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Pharmacokinetic–Pharmacodynamic Modeling and Simulation in Clinical Practice and Studies
The past decade has seen a revival of the use of modeling and simulation of pharmacokinetics and pharmacodynamics in clinical practice. This resulted...
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Pharmacokinetic Concepts in Brain Drug Delivery
This chapter presents the pharmacokinetic principles of blood-brain barrier (BBB) transport and the intra-brain distribution of small molecular...
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Physiologically Based Pharmacokinetic (PBPK) Modeling Application on Food Effect Assessment
Food–drug interaction is one of the major factors that impact clinical pharmacokinetics in drug development. Unfortunately, the available in vitro...
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Pharmacokinetic Modeling Program (PKMP): A Software for PK/PD Data Analysis
In drug research and development, pharmacokinetics, which characterizes absorption, distribution, metabolism, and elimination of the drug from the...
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DBPP-Predictor: a novel strategy for prediction of chemical drug-likeness based on property profiles
Evaluation of chemical drug-likeness is essential for the discovery of high-quality drug candidates while avoiding unwarranted biological and...
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The AI-driven Drug Design (AIDD) platform: an interactive multi-parameter optimization system integrating molecular evolution with physiologically based pharmacokinetic simulations
Computer-aided drug design has advanced rapidly in recent years, and multiple instances of in silico designed molecules advancing to the clinic have...
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Development and validation of a new LC–MS/MS method for the determination of mefatinib in human plasma and its first application in pharmacokinetic studies
Mefatinib (MET306) is a novel second-generation epidermal growth factor receptor-tyrosine kinase inhibitor (EGFR-TKI) designed to address the highly...
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Repurposing of Strychnine as the Potential Inhibitors of Aldo–keto Reductase Family 1 Members B1 and B10: Computational Modeling and Pharmacokinetic Analysis
AKR1B1 and AKR1B10 are important members of aldo–keto reductase family which plays a significant role in cancer progression by modulating cellular...
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LogD7.4 prediction enhanced by transferring knowledge from chromatographic retention time, microscopic pKa and logP
Lipophilicity is a fundamental physical property that significantly affects various aspects of drug behavior, including solubility, permeability,...
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K-means clustering analysis, ADME/pharmacokinetic prediction, MEP, and molecular docking studies of potential cytotoxic agents
In this paper, a combined approach based on a k-means algorithm and statistical analysis has been applied successfully to classify 500 cytotoxic...
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Nano Based Thiazole as a Potent Anticancer Agent and its In-Silico Molecular Docking and ADMET Prediction Studies
Cancer is the uncontrolled proliferation of cells in the body. There are more than 250 types of cancer disease depending on incidence, development...
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Benchmarking compound activity prediction for real-world drug discovery applications
Identifying active compounds for target proteins is fundamental in early drug discovery. Recently, data-driven computational methods have...
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Preclinical Animal Models for the Experimental Design of Pharmacokinetic Studies with Nanoparticulate Drug Delivery Systems
A comprehensive investigation of disposition and pharmacokinetic (PK) behaviours is a dire step in the translation of nanomaterial studies from...
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Investigation of some diethyl (4-(dimethylamino)-2,5-dihydro-2,5-dioxo-1-phenyl-1H-pyrrol-3-yl)(hydroxy)methylphosphonate derivatives for In silico pharmacokinetic profile and In vitro anticancer activity
Maleimide is an important pharmacophore having several biological activities. Maleimide derivatives linked with hydroxy phosphonate moiety had been...
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Approaches Towards Prediction of CNS PK and PD
It has to be realized that a drug’s pharmacokinetics and pharmacodynamics results from the combination of drug properties and biological system...
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Determination of Daphnetin and its 8-O-Methylated Metabolite in Rat Plasma by UFLC-MS/MS: Application to a Pharmacokinetic Study
Daphnetin, which has been developed as a drug against obliterative vasculitis, can be rapidly and stereoselectively metabolized to an active...
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In-silico Molecular Docking and ADME/Pharmacokinetic Prediction Studies of Some Novel Carboxamide Derivatives as Anti-tubercular Agents
Molecular docking simulation of thirty-five (35) molecules of N -(2-phenoxy)ethyl imidazo[1,2- a ]pyridine-3-carboxamide (IPA) with Mycobacterium...
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In silico prediction of UGT-mediated metabolism in drug-like molecules via graph neural network
UDP-glucuronosyltransferases (UGTs) have gained increasing attention as they play important roles in the phase II metabolism of drugs. Due to the...
