Bioinformatics and statistical analysis have been employed to develop a classification model to distinguish
toxic and non-toxic molecules.
Suspect and Non-target Screening Methodologies for the Evaluation of the Behaviour of Polar Organic Micropollutants and Changes in the Molecule Fingerprint During Water Treatment
The evaluation of water treatment systems in terms of presence, fate and removal of organic micropollutants is of paramount importance for...
Structure-Based Design of Novel Peptidomimetics Targeting the SARS-CoV-2 Spike Protein
SARS-CoV-2 is a SARS-like novel coronavirus strain first identified in December 2019 in Wuhan, China.
Molecular recognition of acetylcholinesterase and its subnanomolar reversible inhibitor: a molecular simulations study
Recently, we designed and synthesized a subnanomolar, reversible, dual-binding site acetylcholinesterase (AChE) inhibitor which consists of the tacrine...
Computational Screening Techniques for Lead Design and Development
Virtual screening is a computational screening technique used to screen drug-like compounds from vast libraries of chemicals based on the...
Machine Learning Approaches to Rational Drug Design
Pharmaceutical industries are multibillionaire setups with a diligent team of scientists, researchers, technical manpower, and investors.
Role of ADMET Tools in Current Scenario: Application and Limitations
High rates of drug failure cases are a challenge for the pharmaceutical industry to improve preclinical testing.
Project Orbis: Global Collaborative Review Program
In 2019, the FDA Oncology Center of Excellence launched Project Orbis, a global collaborative review program to facilitate faster patient access to innovative cancer therapies across multiple countries.
The impact and mechanism of ampakine CX1739 on protection against respiratory depression in rats
Abuse of analgesic and sedative drugs often leads to severe respiratory depression and sometimes death.
Construction and Verification of Physiologically Based Pharmacokinetic Models for Four Drugs Majorly Cleared by Glucuronidation: Lorazepam, Oxazepam, Naloxone, and Zidovudine
Physiologically based pharmacokinetic (PBPK) modeling is less well established for substrates of UDP-glucuronosyltransferases (UGT) than for cytochrome...
The Influence of Structural Patterns on Acute Aquatic Toxicity of Organic Compounds
Investigation of the influence of molecular structure of different organic compounds on acute toxicity towards Fathead minnow..
Quantitative Systems Toxicology Analysis of In Vitro Mechanistic Assays Reveals Importance of Bile Acid Accumulation and Mitochondrial Dysfunction in TAK-875-Induced Liver Injury
TAK-875 (fasiglifam), a GPR40 agonist in development for the treatment of type 2 diabetes (T2D), was voluntarily terminated in Phase III trials due to..
First in class (S,E)-11-[2-(arylmethylene)hydrazono]-PBD analogs as selective CB2 modulators targeting neurodegenerative disorders
Newly designed pyrrolo[2,1-c][1,4]benzodiazepines tricyclic skeleton has shown potential clusters of cannabinoid receptors CB1/CB2 selective ligands.
Successful Extrapolation of Paracetamol Exposure from Adults to Infants After Oral Administration of a Pediatric Aqueous Suspension Is Highly Dependent on the Study Dosing Conditions
Extending licensed drug use to the pediatric population has become an essential part of the drug development process.
Application of PBPK Modeling and Simulation for Regulatory Decision Making and Its Impact on US Prescribing Information: An Update on the 2018-2019 Submissions to the US FDA’s Office of Clinical Pharmacology
Since 2016, results from physiologically based pharmacokinetic (PBPK) analyses have been routinely found in the clinical pharmacology section of regulatory.
Use of Physiologically Based Pharmacokinetic (PBPK) Modeling for Predicting Drug-Food Interactions: an Industry Perspective
The effect of food on pharmacokinetic properties of drugs is a commonly observed occurrence affecting about 40% of orally administered drugs.
Using chemical structure information to develop predictive models for in vitro toxicokinetic parameters to inform high-throughput risk-assessment
The toxicokinetic (TK) parameters fraction of the chemical unbound to plasma proteins and metabolic clearance are critical for relating exposure and internal...
Potential Modulation of Human NAD[P]H-Quinone Oxidoreductase 1 (NQO1) by EGCG and Its Metabolites—A Systematic Computational Study
At high doses, green tea extracts and green tea’s major active constituent, (−)-epigallocatechin gallate (EGCG), despite their generally perceived...
A Potent and Selective Human Prostaglandin F (FP) Receptor Antagonist (BAY-6672) for the Treatment of Idiopathic Pulmonary Fibrosis (IPF)
Idiopathic pulmonary fibrosis (IPF) is a rare and devastating chronic lung disease of unknown etiology.
In Vitro Biopredictive Methods: A Workshop Summary Report
This workshop report summarizes the proceedings of Day 1 of a three-day workshop on “Current State and Future Expectations of Translational Modeling...