hERG Liability Classification Models Using Machine Learning Techniques

hERG Liability Classification Models Using Machine Learning Techniques

Publication: Computational Toxicology
Software: ADMET Predictor®

Known for its critical role in cardiac action potential repolarization, the voltage-dependent hERG K+ channel is one of the most prominent anti-targets determining cardio-toxicity of drugs.

An Efficient Strategy for the Glycosylation of Total Bufadienolides in Venenum Bufonis

An Efficient Strategy for the Glycosylation of Total Bufadienolides in Venenum Bufonis

Publication: ACS Omega
Software: ADMET Predictor®

Venenum Bufonis (VB), also called ChanSu or toad venom, is an important Traditional Chinese Medicine derived from the parotid gland secretion of giant toads (Bufo bufo gargarizans or Bufo melanostictus).

Reduced T-cell Numbers and Elevated Levels of Immunomodulatory Cytokines in Metastatic Prostate Cancer Patients De Novo Resistant to Abiraterone and/or Enzalutamide Therapy

Reduced T-cell Numbers and Elevated Levels of Immunomodulatory Cytokines in Metastatic Prostate Cancer Patients De Novo Resistant to Abiraterone and/or Enzalutamide Therapy

Publication: Int J Mol Sciences

Currently, there are two Food and Drug Administration (FDA)-approved drugs for androgen deprivation therapy (ADT) of metastatic castration-resistant prostate cancer...

Improved predictions of time-dependent drug-drug interactions by determination of cytosolic drug concentrations

Improved predictions of time-dependent drug-drug interactions by determination of cytosolic drug concentrations

Publication: Sci Rep
Software: ADMET Predictor®

The clinical impact of drug-drug interactions based on time-dependent inhibition of cytochrome P450 (CYP) 3A4 has often been overpredicted, likely due to use of improper inhibitor concentration estimates at the enzyme.

Transmembrane 4 L Six Family Member 5 Senses Arginine for mTORC1 Signaling

Transmembrane 4 L Six Family Member 5 Senses Arginine for mTORC1 Signaling

Publication: Cell Metab
Software: ADMET Predictor®

The mechanistic target of rapamycin complex (mTORC1) is a signaling hub on the lysosome surface, responding to lysosomal amino acids.

Cytotoxic activity and physicochemical properties of Gendarusin A-E compounds on estrogen alfa receptors (2jf9)

Cytotoxic activity and physicochemical properties of Gendarusin A-E compounds on estrogen alfa receptors (2jf9)

Publication: J Islamic Pharm
Software: ADMET Predictor®

Estrogen Alfa (ERα) is a receptor used as the main marker to identify the presence of tumors in the breast.compounds Gendarusin A-E have anticancer activity ...

3D-QSAR, Docking, ADME/Tox studies on Flavone analogs reveal anticancer activity through Tankyrase inhibition

3D-QSAR, Docking, ADME/Tox studies on Flavone analogs reveal anticancer activity through Tankyrase inhibition

Authors: Alam S, Khan F
Publication: Sci Rep
Software: ADMET Predictor®

Flavones are known as an inhibitor of tankyrase, a potential drug target of cancer. We here expedited the use of different computational approaches and presented a fast, easy, cost-effective and high throughput...

Species differences in metabolism of a new antiepileptic drug candidate, DSP‐0565 [2‐(2’‐fluoro[1,1’‐biphenyl]‐2‐yl)acetamide]

Species differences in metabolism of a new antiepileptic drug candidate, DSP‐0565 [2‐(2’‐fluoro[1,1’‐biphenyl]‐2‐yl)acetamide]

Publication: Biopharm Drug Dispos
Software: ADMET Predictor®

The metabolism and pharmacokinetics of DSP‐0565 [2‐(2'‐fluoro[1,1'‐biphenyl]‐2‐yl)acetamide], an antiepileptic drug candidate, was investigated in rats, dogs, and humans. In human hepatocytes, [14C]DSP‐0565 was primarily metabolized via amide bond hydrolysis to (2'‐fluoro[1,1'‐biphenyl]‐2‐yl)acetic acid (M8), while in rat and dog hepatocytes...

Evaluation of Food Effect on the Oral Absorption of Clarithromycin from Immediate Release Tablet using Physiological Modelling

Evaluation of Food Effect on the Oral Absorption of Clarithromycin from Immediate Release Tablet using Physiological Modelling

Publication: Biopharm Drug Dispos
Software: GastroPlus®

The aim of the present study was to investigate the influence of food on the oral absorption of Clarithromycin by evaluating the effect of media parameters such as; pH, bile secretions and food composition on...

In Silico Screening to Identify Inhibitors of Growth Factor Receptor 2–Focal Adhesion Kinase Interaction for Therapeutic Treatment of Pathological Cardiac Hypertrophy

In Silico Screening to Identify Inhibitors of Growth Factor Receptor 2–Focal Adhesion Kinase Interaction for Therapeutic Treatment of Pathological Cardiac Hypertrophy

Publication: Assay Drug Dev Technol

The focal adhesion kinase–growth factor receptor 2 (FAK–Grb2) protein–protein interaction is implicated in pathogenesis of stress-induced cardiac hypertrophy.

Pharmacokinetics, Pharmacodynamics, and PKPD Modeling of Curcumin in Regulating Antioxidant and Epigenetic Gene Expression in Healthy Human Volunteers

Pharmacokinetics, Pharmacodynamics, and PKPD Modeling of Curcumin in Regulating Antioxidant and Epigenetic Gene Expression in Healthy Human Volunteers

Publication: Mol Pharm
Software: ADMET Predictor®

Curcumin is a major component of the spice turmeric (Curcuma longa), often used in food or as a dietary supplement. Many preclinical studies on curcumin suggest health benefits in many diseases due to its antioxidant/anti-inflammatory and epigenetic effects.

Mechanistic analysis and experimental verification of bicarbonate-controlled enteric coat dissolution: Potential in vivo implications

Mechanistic analysis and experimental verification of bicarbonate-controlled enteric coat dissolution: Potential in vivo implications

Publication: Eur J Pharm Biopharm
Software: GastroPlus®

Enteric coatings have shown in vivo dissolution rates that are poorly predicted by traditional in vitro tests, with the in vivo dissolution being considerably slower than in vitro.

Building a Quantitative Structure-Property Relationship (QSPR) Model

Building a Quantitative Structure-Property Relationship (QSPR) Model

Authors: Clark RD, Daga PR
Publication: Bioinformatics and Drug Discovery
Software: ADMET Predictor®
Division: PBPK

Knowing the physicochemical and general biochemical properties of a compound is critical to understanding how it behaves in different biological environments and to anticipating what is likely to happen in situations where that behavior cannot be measured directly.

In silico resources to assist in the development and evaluation of physiologically-based kinetic models

In silico resources to assist in the development and evaluation of physiologically-based kinetic models

Publication: Computational Toxicology

Since their inception in pharmaceutical applications, physiologically-based kinetic (PBK) models are increasingly being used across a range of sectors, such as safety assessment of cosmetics, food additives, consumer goods...