Application of a Mechanistic Model to Evaluate Putative Mechanisms of Tolvaptan Drug-Induced Liver Injury and Identify Patient Susceptibility Factors.

Application of a Mechanistic Model to Evaluate Putative Mechanisms of Tolvaptan Drug-Induced Liver Injury and Identify Patient Susceptibility Factors.

Publication: Toxicol Sci
Software: DILIsym®

Tolvaptan is a selective vasopressin V2 receptor antagonist, approved in several countries for the treatment of hyponatremia and autosomal dominant polycystic kidney disease (ADPKD).

In vitro and in silico characterisation of Tacrolimus released under biorelevant conditions

In vitro and in silico characterisation of Tacrolimus released under biorelevant conditions

Publication: Int J Pharm

This work aims to better understand the in vivo behaviour of modified release (MR) formulations (Envarsus® tablets and Advagraf® capsules) using in vitro properties of tacrolimus and in silico simulations.

Advancing pharmaceutical quality: An overview of science and research in the U.S. FDA’s Office of Pharmaceutical Quality

Advancing pharmaceutical quality: An overview of science and research in the U.S. FDA’s Office of Pharmaceutical Quality

Publication: Int J Pharm
Software: GastroPlus®

Failures surrounding pharmaceutical quality, particularly with respect to product manufacturing issues and facility remediation, account for the majority of drug shortages and product recalls in the United States.

Network pharmacology-based identification of key pharmacological pathways of Yin–Huang–Qing–Fei capsule acting on chronic bronchitis

Network pharmacology-based identification of key pharmacological pathways of Yin–Huang–Qing–Fei capsule acting on chronic bronchitis

Publication: Int J Chron Obstruct Pulmon Dis
Software: MedChem Studio™

For decades in China, the Yin–Huang–Qing–Fei capsule (YHQFC) has been widely used in the treatment of chronic bronchitis, with good curative effects.

Revisiting the SAR of the Antischistosomal Aryl Hydantoin (Ro 13-3978)

Revisiting the SAR of the Antischistosomal Aryl Hydantoin (Ro 13-3978)

Publication: J Med Chem

The aryl hydantoin 1 (Ro 13-3978) was identified in the early 1980s as a promising antischistosomal lead compound. However, this series of aryl hydantoins produced...

2016 White Paper on recent issues in bioanalysis: focus on biomarker assay validation (BAV): (Part 2 – Hybrid LBA/LCMS and input from regulatory agencies)

2016 White Paper on recent issues in bioanalysis: focus on biomarker assay validation (BAV): (Part 2 – Hybrid LBA/LCMS and input from regulatory agencies)

Publication: Bioanalysis
Division: Cheminformatics

The 2016 10th Workshop on Recent Issues in Bioanalysis (10th WRIB) took place in Orlando, Florida with participation of close to 700 professionals from pharmaceutical/biopharmaceutical companies, biotechnology companies, contract research organizations, and regulatory agencies worldwide.

Biodegradation and detoxification of naphthenic acids in oil sands process affected waters

Biodegradation and detoxification of naphthenic acids in oil sands process affected waters

Publication: Sci Total Environ
Software: ADMET Predictor®

After oil sands process affected water (OSPW) was treated in a continuous flow biofilm reactor, about 40% of the organic compounds in the acid extractable fraction (AEF) including naphthenic acids (NAs)...

Extension of the dissolution-precipitation model for kinetic elucidation of solvent-mediated polymorphic transformations

Extension of the dissolution-precipitation model for kinetic elucidation of solvent-mediated polymorphic transformations

Publication: Eur J Pharm Biopharm
Software: GastroPlus®

Thorough understanding and control of the different crystal forms of a drug product is key for fine chemistry and materials science; it ultimately determines the product's physicochemical properties and performance.

Structural and conformational determinants of macrocycle cell permeability

Structural and conformational determinants of macrocycle cell permeability

Publication: Nat Chem Biol

Macrocycles are of increasing interest as chemical probes and drugs for intractable targets like protein-protein interactions, but the determinants of their cell permeability and oral absorption are poorly understood.

Forecasting oral absorption across biopharmaceutics classification system classes with physiologically based pharmacokinetic models

Forecasting oral absorption across biopharmaceutics classification system classes with physiologically based pharmacokinetic models

Publication: J Pharm Pharmacol
Software: GastroPlus®

The aim of this study was (1) to determine how closely physiologically based pharmacokinetic (PBPK) models can predict oral bioavailability using a priori knowledge of drug-specific properties and (2) to...

In vitro and in silico investigation of electrospun terbinafine hydrochloride-loaded buccal nanofibrous sheets

In vitro and in silico investigation of electrospun terbinafine hydrochloride-loaded buccal nanofibrous sheets

Publication: J Pharm Biomed Anal

Terbinafine hydrochloride-loaded nanofibrous buccal films were formulated with the aim to improve the solubility and dissolution behavior; thus, the local effectiveness of the antifungal agent.

An in vitro and in silico study of the impact of engineered surface modifications on drug detachment from model carriers

An in vitro and in silico study of the impact of engineered surface modifications on drug detachment from model carriers

Publication: Int J Pharm

In silico modeling was used to predict the impact of carrier surface modifications on the in vivo plasma concentration of an active pharmaceutical ingredient (API) and as a tool to support formulation development.

Development of Physiologically Based Pharmacokinetic (PBPK) Model for Simulating the Disposition of Antibody Drug Conjugates

Development of Physiologically Based Pharmacokinetic (PBPK) Model for Simulating the Disposition of Antibody Drug Conjugates

Conference: AAPS
Software: GastroPlus®
Division: PBPK

Antibody- drug conjugates (ADCs) are a novel class of therapeutic agents that deliver potentcy totoxic drug molecules (payload) to their targets while reducing systemic exposure. ADCs may be composed of...