Development of a 2D-QSAR Model for Tissue-to-Plasma Partition Coefficient Value with High Accuracy Using Machine Learning Method, Minimum Required Experimental Values, and Physicochemical Descriptors

Development of a 2D-QSAR Model for Tissue-to-Plasma Partition Coefficient Value with High Accuracy Using Machine Learning Method, Minimum Required Experimental Values, and Physicochemical Descriptors

Authors: Handa K, Sakamoto S, Kageyama M, Iijima T
Publication: Eur J Drug Metab Pharmacokinet
Keywords: admet predictor, atomic descriptors, machine learning, machine learning PBPK QST(P) marriage, molecular descriptors, PBPK modeling, QSAR
Software: ADMET Predictor®

The demand for physiologically based pharmacokinetic (PBPK) model is increasing currently.

Mechanistic evaluation of the inhibitory effect of four SGLT-2 inhibitors on SGLT 1 and SGLT 2 using physiologically based pharmacokinetic (PBPK) modeling approaches

Mechanistic evaluation of the inhibitory effect of four SGLT-2 inhibitors on SGLT 1 and SGLT 2 using physiologically based pharmacokinetic (PBPK) modeling approaches

Authors: Zhang Y, Xie P, Li Y, Chen Z, Shi A
Publication: Front Pharmacol
Keywords: Chinese, ddI, diabetes, disease state, dose optimization, dose selection, gastroplus, inhibition, kidney, PBPK modeling, physiologically based pharmacokinetics, transporters
Software: GastroPlus®

Sodium-glucose co-transporter type 2 (SGLT 2, gliflozins) inhibitors are potent orally active drugs approved for managing type 2 diabetes.

Using AI-driven Drug Design to Shorten Your Drug Development Process

Using AI-driven Drug Design to Shorten Your Drug Development Process

Authors: Jones J, Lawless M, Jamois E
Keywords: ADMET, AI-Driven Drug Design, AIDD, Artificial Intelligence-driven Drug Discovery (AIDD), early drug discovery, PK property prediction
Software: ADMET Predictor®
Division: PBPK

In this webinar, Dr. Jeremy Jones, Principal Scientist, will discuss how artificial intelligence (AI) can be used in the drug discovery and development process to identify viable candidate molecules and shorten time to market.

Prediction of CYP-Mediated Drug Interaction Using Physiologically Based Pharmacokinetic Modeling: A Case Study of Salbutamol and Fluvoxamine

Prediction of CYP-Mediated Drug Interaction Using Physiologically Based Pharmacokinetic Modeling: A Case Study of Salbutamol and Fluvoxamine

Authors: Marques L, Vale N
Publication: Pharmaceutics
Keywords: CYP-mediated metabolism, drug-drug interactions (DDIs), machine learning PBPK QST(P) marriage, PBPK modeling, pharmacokinetic modeling
Software: ADMET Predictor®

Drug–drug interactions (DDIs) represent a significant concern in healthcare, particularly for patients undergoing polytherapy.

Simulation of drug-drug interactions between breast cancer chemotherapeutic agents and antiemetic drugs

Simulation of drug-drug interactions between breast cancer chemotherapeutic agents and antiemetic drugs

Authors: Deb S, Hopefl R
Publication: Daru Jour Pharma Sci
Keywords: CYP inhibition, CYP3A4, ddI, drug–drug interaction, gastroplus, machine learning PBPK QST(P) marriage, PBPK modeling, physiologically based pharmacokinetics
Software: GastroPlus®

Chemotherapy-induced nausea and vomiting are commonly experienced side effects in breast cancer (BCa) patients.

Development of Biopredictive Dissolution Method for Extended-Release Desvenlafaxine Tablets

Development of Biopredictive Dissolution Method for Extended-Release Desvenlafaxine Tablets

Authors: Carapeto GV, Duque MD, Issa MG, Ferraz HG
Publication: Pharmaceutics
Keywords: biorelevant dissolution, controlled release, gastroplus, ivivr, pbbm, PBPK modeling, physiologically based biopharmaceutics
Software: GastroPlus®

This study aimed to develop a biopredictive dissolution method for desvenlafaxine ER tablets using design of experiments (DoE)...

Estimated Dermal Penetration of Tetrachlorvinphos (TCVP) in Humans Based on In Silico Modeling and In Vitro and In Vivo Data

Estimated Dermal Penetration of Tetrachlorvinphos (TCVP) in Humans Based on In Silico Modeling and In Vitro and In Vivo Data

Authors: Reifenrath W, Ross J, Maas W, Conti J, H. driver J, Bartels M
Publication: J Tox Env Health
Keywords: admet predictor, chemicals, dermal absorption, dermal penetration, gastroplus, human skin, in silico modeling, next generation risk assessment, ngra, pbk, PBPK modeling, physiologically based pharmacokinetics, tcat, Tetrachlorvinphos (TCVP), topical administration
Software: GastroPlus®

Tetrachlorvinphos (TCVP) is the pesticidal active ingredient in some collars for dogs and cats.

A Combined In-Vitro and GastroPlus® Modeling to Study the Effect of Intestinal Precipitation on Cinnarizine Plasma Profile in a Fasted State

A Combined In-Vitro and GastroPlus® Modeling to Study the Effect of Intestinal Precipitation on Cinnarizine Plasma Profile in a Fasted State

Authors: Kesharwani SS, Ibrahim F
Publication: AAPS PharmSciTech
Keywords: absorption modeling, ACAT, gastroplus, pbbm, PBPK modeling, physiologically based biopharmaceutics, precipitation kinetics
Software: GastroPlus®

Poorly water-soluble weak base molecules such as cinnarizine often exhibit pH-dependent solubility within the gastrointestinal tract.

Simulations Plus Launches New Integrated Pulmonary Software and Services Package to Streamline Drug Development and Improve Patient Outcomes

Simulations Plus Launches New Integrated Pulmonary Software and Services Package to Streamline Drug Development and Improve Patient Outcomes

Keywords: idiopathic pulmonary fibrosis, ILDsym, Interstitial Lung Disease, IPFsym, pulmonary absorption, pulmonary playlist
Software: GastroPlus®, ILDsym™, IPFsym®
Division: PBPK, Quantitative Systems Pharmacology (QSP)

Simulations Plus, Inc. (Nasdaq: SLP), a leading provider of modeling and simulation software and services for pharmaceutical safety and efficacy, today announced the release of a new integrated pulmonary software and services package.

Subtractive sequence-mediated therapeutic targets from the conserved gene clusters of Campylobacter hyointestinalis and computational inhibition assessment

Subtractive sequence-mediated therapeutic targets from the conserved gene clusters of Campylobacter hyointestinalis and computational inhibition assessment

Authors: Basharat Z, Alghamdi YS, Mashraqi MM, Makkawi M, Alasmari S, Alshamrani S
Publication: J Biomol Struct Dyn
Keywords: admet predictor, gastroplus, lead selection, machine learning, PBPK modeling, physiologically based pharmacokinetics, virtual screening
Software: ADMET Predictor®, GastroPlus®

Campylobacter hyointestinalis is a causative agent of enteritis, proctitis, human gastroenteritis, and diarrhea.

Pan-genome mediated therapeutic target mining in Kingella kingae and inhibition assessment using traditional Chinese medicinal compounds: an informatics approach

Pan-genome mediated therapeutic target mining in Kingella kingae and inhibition assessment using traditional Chinese medicinal compounds: an informatics approach

Authors: Basharat Z, Meshal A
Publication: J Biomol Struct Dyn
Keywords: admet predictor, gastroplus, lead selection, machine learning, PBPK modeling, physiologically based pharmacokinetics, virtual screening
Software: GastroPlus®

Kingella kingae causes bacteremia, endocarditis, osteomyelitis, septic arthritis, meningitis, spondylodiscitis, and lower respiratory tract infections in pediatric patients

Rapid emergence of potentially transmissible SARS-CoV-2 with resistance to combination monoclonal antibody therapy

Rapid emergence of potentially transmissible SARS-CoV-2 with resistance to combination monoclonal antibody therapy

Authors: Jacobs JL, Haidar G, Naqvi A, McCormick KD, Sobolewski M, Treat BR, Heaps AL, Simpson J, Kramer KH, McCreary E, Bariola JR, Klamar-Blain C, Macatangay BJC, Dimitrov D, Li W, Marino CC, Raptis A, Sethi R, Chandran U, Barratt-Boyes S, Parikh UM, Mellors JM
Publication: Open Forum Infectious Diseases
Keywords: COVID-19, monoclonal antibody therapy, SARS-CoV-2

Prolonged COVID-19 may generate new viral variants.

Usefulness of the Beagle Model in the Evaluation of Paracetamol and Ibuprofen Exposure after Oral Administration to Pediatric Populations: An Exploratory Study

Usefulness of the Beagle Model in the Evaluation of Paracetamol and Ibuprofen Exposure after Oral Administration to Pediatric Populations: An Exploratory Study

Authors: Statelova M, Holm R, Fotaki N, Reppas C, Vertzoni M
Publication: Mol Pharm
Keywords: children, food effect, gastroplus, PBPK modeling, pediatrics, physiologically based pharmacokinetics, translational pk
Software: GastroPlus®

The present study aimed to explore the usefulness of beagle dogs in combination with physiologically based pharmacokinetic (PBPK) modeling...