Development of PBPK/PD Model to Predict Impact of Genetic Polymorphisms on thePharmacokinetics and Pharmacodynamicsrepresented by receptor/transporter occupancyof CNS drugs

Development of PBPK/PD Model to Predict Impact of Genetic Polymorphisms on thePharmacokinetics and Pharmacodynamicsrepresented by receptor/transporter occupancyof CNS drugs

Publication: Univ. Louisiana Monroe, School of Pharmacy

The general workflow of PBPK modeling and simulation of test compounds in normalpatients and patients with genetic variations consisted of the following steps (see Fig. 1)

Identification of 37 Heterogeneous Drug Candidates for Treatment of COVID-19 via a Rational Transcriptomics-Based Drug Repurposing Approach

Identification of 37 Heterogeneous Drug Candidates for Treatment of COVID-19 via a Rational Transcriptomics-Based Drug Repurposing Approach

Publication: Pharmaceuticals
Software: ADMET Predictor®

A year after the initial outbreak, the COVID-19 pandemic caused by SARS-CoV-2 virus remains a serious threat to global health, while current treatment options are insufficient to bring major improvements.

An In Vitro–In Vivo Simulation Approach for the Prediction of Bioequivalence

An In Vitro–In Vivo Simulation Approach for the Prediction of Bioequivalence

Authors: Vlachou M, Karalis V
Publication: Materials
Software: PKanalix®

The aim of this study was to develop a new in vitro–in vivo simulation (IVIVS) approach in order to predict the outcome of a bioequivalence study.

Model-Based Selection and Recommendation for Subcutaneous Abatacept Dose in Patients With Polyarticular Juvenile Idiopathic Arthritis

Model-Based Selection and Recommendation for Subcutaneous Abatacept Dose in Patients With Polyarticular Juvenile Idiopathic Arthritis

Publication: J Clin Pharmacol

The selective T-cell costimulation modulator abatacept is approved for treatment of adult rheumatoid arthritis (RA) and polyarticular juvenile idiopathic arthritis (pJIA; 6-17 years [intravenous] and

Application of physiologically based pharmacokinetic modeling to predict the pharmacokinetics of telavancin in obesity with renal impairment

Application of physiologically based pharmacokinetic modeling to predict the pharmacokinetics of telavancin in obesity with renal impairment

Authors: Wu W, Ke M, Ye L, Lin C
Publication: Eur J Clin Pharmacol
Software: GastroPlus®

U.S. Food and Drug Administration (FDA) recommended telavancin dosing is based on total body weight (TBW) but lacks adjusted regimens for obese...

Cheminformatics-Based Identification of Potential Novel Anti-SARS-CoV-2 Natural Compounds of African Origin

Cheminformatics-Based Identification of Potential Novel Anti-SARS-CoV-2 Natural Compounds of African Origin

Publication: Molecules
Software: ADMET Predictor®

The coronavirus disease 2019 (COVID-19) pandemic caused by the severe acute respiratory syndrome virus 2 (SARS-CoV-2) has impacted negatively on public health and socioeconomic status, globally.

Physiologically-based pharmacokinetics modeling to investigate formulation factors influencing the generic substitution of dabigatran etexilate

Physiologically-based pharmacokinetics modeling to investigate formulation factors influencing the generic substitution of dabigatran etexilate

Publication: CPT Pharmacometrics Syst Pharmacol
Software: ADMET Predictor®

The exposure-response relationship of direct acting oral anti-coagulants (DOACs) for bleeding risk is steep relative to ischemic stroke reduction.

Exploring the Active Components of Simotang Oral Liquid and Their Potential Mechanism of Action on Gastrointestinal Disorders by Integrating Ultrahigh-Pressure Liquid Chromatography Coupled with Linear Ion Trap-Orbitrap Analysis and Network Pharmacology

Exploring the Active Components of Simotang Oral Liquid and Their Potential Mechanism of Action on Gastrointestinal Disorders by Integrating Ultrahigh-Pressure Liquid Chromatography Coupled with Linear Ion Trap-Orbitrap Analysis and Network Pharmacology

Publication: ACS Omega
Software: ADMET Predictor®

Simotang oral liquid (SMT), a well-known traditional Chinese medicine formula composed of four medicinal and edible plants, has been extensively used for treating gastrointestinal disorders (GIDs) since ancient times.

Synthesis, physicochemical characterization, and TD–DFT calculations of monothiocarbohydrazone derivatives

Synthesis, physicochemical characterization, and TD–DFT calculations of monothiocarbohydrazone derivatives

Publication: Struct Chem
Software: ADMET Predictor®

Derivatives of thiocarbohydrazone studied so far have shown great biological activity such as antioxidant, antimicrobial, and anticancer.

4,5,6,7-Tetrabromo-2,3-dihydro-1,1,3-trimethyl-3-(2,3,4,5-tetrabromophenyl)-1H-indene (OBTMPI): Levels in humans and in silico toxicological profiles

4,5,6,7-Tetrabromo-2,3-dihydro-1,1,3-trimethyl-3-(2,3,4,5-tetrabromophenyl)-1H-indene (OBTMPI): Levels in humans and in silico toxicological profiles

Publication: Environmental Pollution
Software: ADMET Predictor®

Limited human exposure and toxicity data are currently available for 4,5,6,7-Tetrabromo-2,3-dihydro-1,1,3-trimethyl-3-(2,3,4,5-tetrabromophenyl)...

In vitro – in vivo – in silico approach in the development of inhaled drug products: nanocrystal-based formulations with budesonide as a model drug

In vitro – in vivo – in silico approach in the development of inhaled drug products: nanocrystal-based formulations with budesonide as a model drug

Publication: Asian J Pharm Sci
Software: GastroPlus®

This study aims to understand the absorption patterns of three different kinds of inhaled formulations via in silico modeling using budesonide...

Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions

Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions

Publication: J Comput Aided Mol Des
Software: ADMET Predictor®

The prediction of acid dissociation constants (pKa) is a prerequisite for predicting many other properties of a small molecule, such as its...

Synthesis of novel ketene dithioacetals via one pot reaction: Molecular modelling in-silico Admet studies and antimicrobial activity

Synthesis of novel ketene dithioacetals via one pot reaction: Molecular modelling in-silico Admet studies and antimicrobial activity

Publication: Current Chem Lett
Software: ADMET Predictor®

A simple and efficient method for the synthesis of fifteen novel ketene dithioacetals (2-(6-amino5-cyano-4-aryl-4H-1,3-dithiin-2-ylidene) malononitrile) via a one-pot three-component reaction of activated methylene...