Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design

Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design

Authors: Clark RD, Waldman M
Publication: J Comput Aided Mol Des
Software: MedChem Studio™
Division: Simulations Plus

The computational chemistry and cheminformatics community faces many challenges to advancing the state of the art.

Application of PBPK modelling in drug discovery and development at Pfizer

Application of PBPK modelling in drug discovery and development at Pfizer

Publication: Xenobiotica
Software: GastroPlus®

Early prediction of human pharmacokinetics (PK) and drug–drug interactions (DDI) in drug discovery and development allows for more informed decision making.

Physiologically-Based Pharmacokinetic (PBPK) Model for Prediction of Midazolam Pharmacokinetics After Intranasal Administration in Children

Physiologically-Based Pharmacokinetic (PBPK) Model for Prediction of Midazolam Pharmacokinetics After Intranasal Administration in Children

Conference: AAPS
Software: GastroPlus®
Division: Simulations Plus

To predict midazolam absorption and pharmacokinetics (PK) after intranasal (i.n.) administration in young children. The absorption and PK of midazolam were simulated using GastroPlus™. The program’s…

Physiologically-Based Pharmacokinetic (PBPK) Models for Prediction of Saquinavir Effect on Midazolam Pharmacokinetics

Physiologically-Based Pharmacokinetic (PBPK) Models for Prediction of Saquinavir Effect on Midazolam Pharmacokinetics

Conference: AAPS
Division: Simulations Plus

Physiologically-based pharmacokinetic (PBPK) models for prediction of saquinavir effect on midazolam pharmacokinetics

Viera Lukacova, Walter S. Woltosz, Michael B. Bolger

Translating Disposition of Sotalol from Healthy Adults to Predict Its Behavior in Pediatric and Adult Subjects with Enhanced and Diminished Renal Clearance

Translating Disposition of Sotalol from Healthy Adults to Predict Its Behavior in Pediatric and Adult Subjects with Enhanced and Diminished Renal Clearance

Conference: AAPS
Software: GastroPlus®
Division: Simulations Plus

To extend a physiologically based pharmacokinetic (PBPK) model of sotalol developed in healthy adults to predict its behavior in pediatric subjects and adults with varying degrees of renal clearance…

A Pharmacokinetic and Safety Evaluation of Single Oral Doses of Eszopiclone in Pediatric Subjects from 6 to 17 Years of Age with Attention Deficit Hyperactivity Disorder and Insomnia

A Pharmacokinetic and Safety Evaluation of Single Oral Doses of Eszopiclone in Pediatric Subjects from 6 to 17 Years of Age with Attention Deficit Hyperactivity Disorder and Insomnia

Conference: American Academy of Child & Adolescent Psychiatry (AACAP)
Division: Cognigen

Eszopiclone is a single-isomer, nonbenzodiazepine, cyclopyrrolone agent that has demonstrated efficacy with both polysomnography (PSG) and patient-reported measures in non-elderly adults with chronic primary…

It’s not gloom and doom if it helps to frame the problem.

It’s not gloom and doom if it helps to frame the problem.

I know, I know — you don’t want to read another doom and gloom blog. But, in a recent article in the National Review* (link is no longer available), Peter Thiel does an excellent job of linking the desperate necessity of advancements in technology and science with the broader societal crises we are now experiencing. Thiel posits that there is a mistaken, but nearly universal, background assumption about easy progress that underlies our unwillingness to tackle difficult problems.

Grouping Pharmacokinetic Profiles Using Kohonen Self-Organizing Maps

Grouping Pharmacokinetic Profiles Using Kohonen Self-Organizing Maps

Conference: ISSX
Division: Simulations Plus

The shapes of plasma concentration versus time (Cp-time) profiles from large clinical trials are often highly variable, even in well-controlled trials involving homogeneous cohorts.

Transporter-Based in vitro-in vivo Extrapolation (IVIVE)

Transporter-Based in vitro-in vivo Extrapolation (IVIVE)

Conference: ISSX
Software: GastroPlus®
Division: Simulations Plus

The use of in vitro data to predict the pharmacokinetics (PK) of drugs whose disposition is mediated by transporters is complicated due to unknown transporter expression levels in individual tissues both…

A sequence within the varicella-zoster virus (VZV) OriS is a negative regulator of DNA replication and is bound by a protein complex containing the VZV ORF29 protein

A sequence within the varicella-zoster virus (VZV) OriS is a negative regulator of DNA replication and is bound by a protein complex containing the VZV ORF29 protein

Publication: J Virol
Division: Simulations Plus

The architecture of the varicella-zoster virus (VZV) origin of DNA replication (OriS) differs significantly from that of the herpes simplex virus (HSV) DNA replication origin.