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
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...

Understanding Mechanisms of Food Effect and Developing Reliable PBPK Models Using a Middle-out Approach
Over the last 10 years, 40% of approved oral drugs exhibited a significant effect of food on their pharmacokinetics (PK)...

Simulations Plus Sets Date for First Quarter Fiscal Year 2021 Earnings Release and Conference Call
Conference call to be on Monday, January 11, 2021, at 4:15 p.m. ET

Adaptation of advanced clinical virology assays from HIV-1 to SARS-CoV-2
Purpose of review: In response to the HIV-AIDS pandemic, great strides have been made in developing molecular methods that accurately quantify nucleic acid products...

Population Pharmacokinetic Analysis of BMS‐986166, a Novel Selective Sphingosine‐1‐Phosphate‐1 Receptor Modulator, and Exposure‐Response Assessment of Lymphocyte Counts and Heart Rate in Healthy Participants
Sphingosine‐1‐phosphate (S1P) binding to the S1P‐1 receptor (S1P1R) controls the egress of lymphocytes from lymphoid organs and targets modulation of immune responses in

In silico pharmacokinetic study of vancomycin using PBPK modeling and therapeutic drug monitoring
Vancomycin has been in clinical use for nearly 50 years and remains as the first line treatment option for Gram-positive infections..

Multi-objective optimization methods in novel drug design
In multi-objective drug design, optimization gains importance, being upgraded to a discipline that attracts its own research.

Development of a Physiologically-Based Pharmacokinetic (PBPK) Model of Nebulized Hydroxychloroquine for Pulmonary Delivery to COVID-19 Patients
Despite inconclusive evidence, chloroquine (CQ) and hydroxychloroquine (HCQ)are commonly used for the treatment of Corona virus Disease...

Best Practices in the Development and Validation of Physiologically Based Biopharmaceutics Modeling. A Workshop Summary Report
This workshop report summarizes the proceedings of Day 2 of a three-day workshop on “ Current State and Future Expectations of...

Patient-centric design for peptide delivery: Trends in routes of administration and advancement in drug delivery technologies
Utilizing peptides as therapeutic agents is considered an attractive approach for the treatment of various diseases due to their high...

Computational Modeling and Pharmacokinetics/ADMET Study of Some Arylpiperazine Derivatives as Novel Antipsychotic Agents Targeting Depression
This study focuses on Quantitative structure–activity relationship (QSAR) and in silico pharmacokinetics/ADMET predictions to investigate the structural...

Relationship between pimavanserin exposure and psychosis relapse in patients with dementia-related psychosis: clinical results and modeling analysis from the phase 3 HARMONY study
Dementia-related psychosis impacts more than 2.4 million patients;1-5 however, there are no

GastroPlus® Applications to Various Drug Delivery Routes of Administration – AAPS-VCU Student Chapter
John DiBella, Maxime LeMerdy, and Cherylann Iagatta host an Introductory GastroPlus User Session for Academic Research

Population Pharmacokinetic Analysis of Quizartinib in Healthy Volunteers and Patients With Relapsed/Refractory Acute Myeloid Leukemia.
Quizartinib is an FMS-like tyrosine kinase 3 (FLT3) inhibitor that has shown robust clinical activity in patients with FLT3-internal tandem duplication-mutated relapsed/refractory acute myeloid leukemia (AML).

Cumulative Fraction of Response for Once- and Twice-Daily Delamanid in Patients with Pulmonary Multidrug-Resistant Tuberculosis
Pharmacokinetic (PK) and pharmacodynamic (PD) analyses were conducted to determine the cumulative fraction of response (CFR) for 100 mg twice-daily (BID)

Reliance: a smarter way of regulating medical products – The IPRP survey
A survey was conducted among national regulatory authorities' members of the International Pharmaceutical Regulators Programme (IPRP) to collect and share experiences of reliance approaches.

OPCO Fireside Chat
Slides from the OPCO Fireside Chat

Setting up a simulation from scratch in Simulx
No matter how you have developed your population PK/PD or QSP model, Simulx-GUI is an intuitive, flexible and powerful application to simulate new situations and answer "what if" questions.