Best of both worlds: An expansion of the state of the art pKa model with data from three industrial partners

Best of both worlds: An expansion of the state of the art pKa model with data from three industrial partners

Publication: Mol Inform
Software: ADMET Predictor®
Division: Cheminformatics

In a unique collaboration between Simulations Plus and several industrial partners, we were able to develop a new version 11.0 of the previously published in silico pKa model, S+pKa, with considerably improved prediction accuracy

Prediction of Disease Progression and Clinical Response in Systemic Sclerosis: Experience From a Proof-of-Concept Trial

Prediction of Disease Progression and Clinical Response in Systemic Sclerosis: Experience From a Proof-of-Concept Trial

Publication: American College of Rheumatology

Using the modified Rodnan skin score (mRSS) as a surrogate for disease activity, a phase 2a study in patients with systemic sclerosis (SSc) measured efficacy of the autotaxin inhibitor ziritaxestat.

Assessing the Anticholinergic Cognitive Burden Classification of Putative Anticholinergic Drugs Using Drug Properties

Assessing the Anticholinergic Cognitive Burden Classification of Putative Anticholinergic Drugs Using Drug Properties

Publication: Br J Clin Pharmacol
Software: ADMET Predictor®
Division: Cheminformatics

This study evaluated the use of machine learning to leverage drug absorption, distribution, metabolism and excretion (ADME) data together with physicochemical and pharmacological data to develop a novel anticholinergic burden scale and compare its performance to previously published scales.

Application of Mechanistic Pharmacokinetic Model for the Optimization of Metformin Delayed Release Dosage Form for Intestinal Targeting

Application of Mechanistic Pharmacokinetic Model for the Optimization of Metformin Delayed Release Dosage Form for Intestinal Targeting

Publication: Indian J Pharma Education Res
Software: GastroPlus®
Division: PBPK

Metformin (MET) is a widely prescribed drug for managing Type 2 Diabetes Mellitus (T2DM). Despite the rich clinical experience and advantages, the clinical utility of MET in renal failure patients is limited because of the treatment-related side effects.

Investigative analysis of blood–brain barrier penetrating potential of electronic nicotine delivery systems (e-cigarettes) chemicals using predictive computational models

Investigative analysis of blood–brain barrier penetrating potential of electronic nicotine delivery systems (e-cigarettes) chemicals using predictive computational models

Publication: Expert Opin Drug Metab Toxicol
Software: ADMET Predictor®
Division: Cheminformatics

Seizures are known potential side effects of nicotine toxicity and have been reported in electronic nicotine delivery systems (ENDS, e-cigarettes) users, with the majority involving youth or young adults.

Integrating Human Biomimetic Liver Microphysiology System with Quantitative Systems Toxicology Modeling to Predict DILI

Integrating Human Biomimetic Liver Microphysiology System with Quantitative Systems Toxicology Modeling to Predict DILI

Authors: Yang K
Conference: Discovery Toxicology
Software: DILIsym®

Integrating Human Biomimetic Liver Microphysiology System with Quantitative Systems Toxicology Modeling to Predict DILI

A Physiologically Based Pharmacokinetic (PBPK) Study to Assess the Adjuvanticity of Three Peptides in an Oral Vaccine

A Physiologically Based Pharmacokinetic (PBPK) Study to Assess the Adjuvanticity of Three Peptides in an Oral Vaccine

Publication: Pharmaceutics
Software: GastroPlus®

Following up on the first PBPK model for an oral vaccine built for alpha-tocopherol, three peptides are explored in this article to verify if they could support an oral vaccine formulation as adjuvants using the same PBPK modeling approach.

Systematic Development of Hot Melt Extrusion-Based Amorphous Solid Dispersion: Integrating Quality by Design and In Silico Modeling

Systematic Development of Hot Melt Extrusion-Based Amorphous Solid Dispersion: Integrating Quality by Design and In Silico Modeling

Publication: J Pharm Inov
Software: GastroPlus®

The study aimed to develop and optimize apremilast (APST) solid dispersion formulations using copovidone (Kollidon VA64) as the carrier and vitamin E TPGS as the surfactant to enhance solubility and dissolution, and to utilize in silico Physiologically Based Biopharmaceutics Modeling (PBBM) in GastroPlus to simulate the in vivo behaviour of the optimized formulation, predicting its potential for enhancing oral bioavailability.