In silico frameworks for systematic pre-clinical screening of potential anti-leukemia therapeutics

Expert Opin Drug Discov. 2016 Dec;11(12):1213-1222. doi: 10.1080/17460441.2016.1243524. Epub 2016 Oct 11.


Leukemia is a collection of highly heterogeneous cancers that arise from neoplastic transformation and clonal expansion of immature hematopoietic cells. Post-treatment recurrence is high, especially among elderly patients, thus necessitating more effective treatment modalities. Development of novel anti-leukemic compounds relies heavily on traditional in vitro screens which require extensive resources and time. Therefore, integration of in silico screens prior to experimental validation can improve the efficiency of pre-clinical drug development. Areas covered: This article reviews different methods and frameworks used to computationally screen for anti-leukemic agents. In particular, three approaches are discussed including molecular docking, transcriptomic integration, and network analysis. Expert opinion: Today's data deluge presents novel opportunities to develop computational tools and pipelines to screen for likely therapeutic candidates in the treatment of leukemia. Formal integration of these methodologies can accelerate and improve the efficiency of modern day anti-leukemic drug discovery and ease the economic and healthcare burden associated with it.

Keywords: Computational drug repositioning; leukemia; molecular docking; network analysis; transcription profiling.

Publication types

  • Review

MeSH terms

  • Animals
  • Antineoplastic Agents / pharmacology*
  • Computer Simulation*
  • Computer-Aided Design
  • Drug Design
  • Drug Discovery / methods
  • Drug Evaluation, Preclinical / methods
  • Humans
  • Leukemia / drug therapy*
  • Leukemia / pathology
  • Molecular Docking Simulation


  • Antineoplastic Agents