Author

Pranav Shah

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Open access Oct 2026

Integrating in silico ADME modeling with Tox21 toxicity profiling to support compound prioritization

Toxicity remains a leading cause of late-stage attrition in drug development and is heavily influenced by a compound’s ADME (Absorption, Distribution, Metabolism, and Excretion) properties. The ability of a molecule to reach its target tissue, persist in circulation, or undergo bioactivation fundamentally shapes its...

Pranav Shah, C. Weber, Nivedita Kinatukara et al. · Scientific Reports · 0 citations

Open access Oct 2026

Novel 5-Phenylmorphans as Opioid Receptor Antagonists: Synthesis, Structure-Activity Relationship, Biological Evaluation and Computational Modeling

The widespread emergence of ultra-potent synthetic opioids in illicit drug supplies and the limited effectiveness of naloxone in reversing certain synthetic opioid overdoses highlight the urgent need for potent high-affinity opioid antagonists. This study describes an improved synthetic approach and structure-activity...

Z. Hasanpour, Dan Luo, T. Prisinzano et al. · Molecules · 0 citations

Open access Sep 2026

Advancements in Forecasting Liver Cytosol Metabolic Stability: A Comprehensive Update on Machine Learning Predictive Models

Drug metabolism plays a key role in determining a compound’s pharmacokinetics and overall success in development. While cytochrome P450 enzymes have been widely studied, non-cytochrome P450 enzymes, such as aldehyde oxidase, xanthine oxidase, and carboxylesterases, are increasingly recognized as important contrib...

Gyutae Lim, Sankalp Jain, Xin Xu et al. · Bioinformatics Advances · 0 citations