In silico chemogenomics drug repositioning strategies for neglected tropical diseases

Carolina Horta Andrade, Bruno Junior Neves, Cleber Camilo Melo-Filho, Juliana Rodrigues, Diego Cabral Silva, Rodolpho Campos Braga, Pedro Vitor Lemos Cravo

Research output: Contribution to journalReview articlepeer-review

22 Citations (Scopus)


Only ~1% of all drug candidates against Neglected Tropical Diseases (NTDs) have reached clinical trials in the last decades, underscoring the need for new, safe and effective treatments. In such context, drug repositioning, which allows finding novel indications for approved drugs whose pharmacokinetic and safety profiles are already known, emerging as a promising strategy for tackling NTDs. Chemogenomics is a direct descendent of the typical drug discovery process that involves the systematic screening of chemical compounds against drug targets in high-throughput screening (HTS) efforts, for the identification of lead compounds. However, different to the one-drug-one-target paradigm, chemogenomics attempts to identify all potential ligands for all possible targets and diseases. In this review, we summarize current methodological development efforts in drug repositioning that use state-of-the-art computational ligand- and structure-based chemogenomics approaches. Furthermore, we highlighted the recent progress in computational drug repositioning for some NTDs, based on curation and modeling of genomic, biological, and chemical data. Additionally, we also present in-house and other successful examples and suggest possible solutions to existing pitfalls.
Original languageEnglish
Pages (from-to)4355-4379
Number of pages25
JournalCurrent Medicinal Chemistry
Issue number23
Publication statusPublished - 2019


  • Neglected tropical diseases
  • Chemogenomics
  • Docking
  • Drug repositioning
  • Machine learning
  • Pharmacophores
  • Protein alignment
  • Similarity search


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