A novel strategy for prediction of human plasma protein binding using machine learning techniques

A novel strategy for prediction of human plasma protein binding using machine learning techniques

Authors: Yuana Y, Chang S, Zhang Z, Li Z, Li S, Xie P, Yau WP, Ling H, Cai W, Zhang Y, Xiang X
Publication: Chem Intel Lab Sys
Keywords: Machine learning techniques, plasma protein binding, Quantitative structure-activity relationship model
Software: ADMET Predictor®

Plasma protein binding (PPB) is a key player of drug ADME (absorption, distribution, metabolism, elimination) behaviors...

Physiologically Based Pharmacokinetic Modeling to Understand the Absorption of Risperidone Orodispersible Film

Physiologically Based Pharmacokinetic Modeling to Understand the Absorption of Risperidone Orodispersible Film

Authors: Chen F, Liu H, Wang B, Yang L, Cai W, Jiao Z, Yang Z, Chen Y, Quan Y, Xiang X, Wang H
Publication: Front Pharmacol
Keywords: biopharmaceutics, gastroplus, intraoral, oral cavity, pbbm, PBPK modeling
Software: GastroPlus®

The aim of the present study was to investigate the absorption routes as well as the potential application of the oral transmucosal...

Critical impact of drug-drug interactions via intestinal CYP3A in the risk assessment of weak perpetrators using physiologically based pharmacokinetic models

Critical impact of drug-drug interactions via intestinal CYP3A in the risk assessment of weak perpetrators using physiologically based pharmacokinetic models

Authors: Yamada M, Inoue SI, Sugiyama D, Nishiya Y, Ishizuka T, Watanabe A, Watanabe K, Yamashita S, Watanabe N
Publication: Drug Metab Dispos
Keywords: biopharmaceutics, DDI predictions, gastroplus, pbbm, PBPK modeling, physiologically based pharmacokinetics
Software: GastroPlus®

A great deal of effort has been being made to improve the accuracy of the prediction of drug-drug interactions (DDIs).

Novel MscL agonists that allow multiple antibiotics cytoplasmic access activate the channel through a common binding site

Novel MscL agonists that allow multiple antibiotics cytoplasmic access activate the channel through a common binding site

Authors: Wray R, Wang J, Iscla I, Blount P
Publication: PLoS One
Keywords: absorption, gastroplus, machine learning, PBPK modeling, permeability
Software: GastroPlus®

The antibiotic resistance crisis is becoming dire, yet in the past several years few potential antibiotics or adjuvants with novel modes of action have been identified.

Evaluating supersaturation in vitro and predicting its performance in vivo with Biphasic Gastrointestinal Simulator: A case study of a BCS IIB drug

Evaluating supersaturation in vitro and predicting its performance in vivo with Biphasic Gastrointestinal Simulator: A case study of a BCS IIB drug

Authors: Gan Y, Zhang X, Xu D, Zhang H, Baak JP, Luo L, Xia Y, Wang J, Ke X, Sun P
Publication: Int J Pharm
Keywords: clinical relevance, dissolution specifications, gastroplus, IVIVC, ivivr, pbbm, PBPK modeling, physiologically based biopharmaceutics modeling
Software: GastroPlus®

This study aimed to develop an evaluation approach for supersaturation by employing an in vitro bio-mimicking apparatus designed to predict in vivo performance.

Got to Write a Classic: Classical and Perturbation-Based QSAR Methods, Machine Learning, and the Monitoring of Nanoparticle Ecotoxicity

Got to Write a Classic: Classical and Perturbation-Based QSAR Methods, Machine Learning, and the Monitoring of Nanoparticle Ecotoxicity

Authors: Moura AS, Cordeiro MNDS
Publication: Methods in Pharmacology and Toxicology
Keywords: Ecotoxicity, Environmental monitorization, Hybrid in silico models, machine learning, nanoparticles, QSAR, QSTR
Software: ADMET Predictor®

Machine learning has become a central feature in the development or refinement of in silico methodologies and techniques.

A Mechanistic Physiologically-Based Biopharmaceutics Modeling (PBBM) Approach to Assess the In Vivo Performance of an Orally Administered Drug Product: From IVIVC to IVIVP

A Mechanistic Physiologically-Based Biopharmaceutics Modeling (PBBM) Approach to Assess the In Vivo Performance of an Orally Administered Drug Product: From IVIVC to IVIVP

Authors: Bermejo M, Hens B, Dickens J, Mudie D, Paixao P, Tsume Y, Shedden K, Amidon GL
Publication: Pharmaceutics
Keywords: clinical relevance, dissolution specifications, gastroplus, ivivr, pbbm, PBPK modeling, physiologically based biopharmaceutics modeling
Software: ADMET Predictor®, GastroPlus®

The application of in silico modeling to predict the in vivo outcome of an oral drug product is gaining a lot of interest.

Modelling pharmacokinetics and pharmacodynamics of the selective S1P 1 receptor modulator cenerimod in healthy subjects and systemic lupus erythematosus patients

Modelling pharmacokinetics and pharmacodynamics of the selective S1P 1 receptor modulator cenerimod in healthy subjects and systemic lupus erythematosus patients

Authors: Lott D, Juif PE, Dingemanse J, Krause A
Publication: Br J Clin Pharmacol
Keywords: cenerimod, modelling, pharmacodynamics, pharmacokinetics, sphingosine‐1‐phosphate 1, total lymphocyte count

Assessment of time to attain steady state as well as drug accumulation following long-term treatment with the selective sphingosine-1-phosphate 1 (S1P1 ) receptor modulator cenerimod and prediction of the incidence of low total lymphocyte (LY) counts.