In Silico Chemogenomics Drug Repositioning Strategies for Neglected Tropical Diseases

Area of Science:

• Computational drug discovery and development
• Medicinal chemistry and pharmacology
• Infectious diseases and tropical medicine

Background:

• Limited clinical trial progression for Neglected Tropical Diseases (NTDs) drugs necessitates novel therapeutic strategies.
• Drug repositioning, repurposing existing drugs, offers a faster, safer route to new NTD treatments.
• Chemogenomics expands drug discovery beyond the one-drug-one-target model to identify broad therapeutic applications.

Purpose of the Study:

• To review computational drug repositioning methodologies for Neglected Tropical Diseases (NTDs).
• To highlight advancements in ligand- and structure-based chemogenomics for NTD drug discovery.
• To showcase successful computational drug repositioning examples and address existing challenges.

Main Methods:

• Systematic review of current computational drug repositioning techniques.
• Application of ligand- and structure-based chemogenomics approaches.
• Curation and modeling of genomic, biological, and chemical data for NTDs.

Main Results:

• Summarized methodological developments in computational drug repositioning.
• Highlighted progress in applying chemogenomics to specific NTDs using curated data.
• Presented successful in-house and external case studies of computational drug repositioning for NTDs.

Conclusions:

• Computational drug repositioning and chemogenomics are vital strategies for advancing NTD therapeutics.
• Integration of diverse biological and chemical data enhances the efficacy of computational approaches.
• Addressing current limitations can further optimize drug repositioning for Neglected Tropical Diseases (NTDs).