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Updated: Jun 21, 2026

Drug Repurposing Hypothesis Generation Using the "RE:fine Drugs" System

Drug Repurposing Hypothesis Generation Using the "RE:fine Drugs" System

Published on: December 11, 2016

Recent trends in computer-aided drug discovery.

¹Laboratory for Molecular Modeling, School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599, USA. alex_tropsha@unc.edu

Current Opinion in Drug Discovery & Development

|August 4, 2009

Summary

Computer-aided drug design is rapidly advancing due to database technology. Modern methods integrate computational tools and bioinformatics for optimal drug-like molecules with improved ADME and toxicity profiles.

Area of Science:

Computational chemistry and cheminformatics
Bioinformatics and systems biology
Pharmacology and toxicology

Background:

The field of computer-aided drug design and discovery is rapidly evolving.
Expansion in molecular and biomolecular database technology has transformed data processing and exploitation.
Established methods are shifting towards optimizing drug-like properties beyond high-affinity binding.

Purpose of the Study:

To review recent and developing trends in computer-aided drug design and discovery.
To highlight the impact of advances in chemo- and bioinformatics on modern drug discovery.
To discuss the paradigm shift towards molecules with optimal ADME and toxicity profiles.

Main Methods:

Integration of computational tools in drug design workflows.

Related Experiment Videos

Last Updated: Jun 21, 2026

Drug Repurposing Hypothesis Generation Using the "RE:fine Drugs" System

Drug Repurposing Hypothesis Generation Using the "RE:fine Drugs" System

Published on: December 11, 2016

Leveraging bioinformatics for analyzing molecular and biomolecular data.

Utilizing chemoinformatics for structure-activity relationship analysis.

Main Results:

Significant advancements in storing, processing, and exploiting molecular information.
Development of novel computational approaches for drug design.
Emergence of drug-like molecules with improved ADME and toxicity characteristics.

Conclusions:

The integration of computational tools and bioinformatics is revolutionizing drug discovery.
Modern drug design prioritizes optimal ADME and toxicity properties.
Future trends indicate a continued synergy between chemo- and bioinformatics in developing effective therapeutics.