4.5 Review

Improving small molecule virtual screening strategies for the next generation of therapeutics

Journal

CURRENT OPINION IN CHEMICAL BIOLOGY
Volume 44, Issue -, Pages 87-92

Publisher

ELSEVIER SCI LTD
DOI: 10.1016/j.cbpa.2018.06.006

Keywords

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Funding

  1. U.S. National Institutes of Health [GM097082, T32EB009403]
  2. NATIONAL INSTITUTE OF BIOMEDICAL IMAGING AND BIOENGINEERING [T32EB009403] Funding Source: NIH RePORTER
  3. NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES [R01GM097082] Funding Source: NIH RePORTER

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The new generation of post-genomic targets, such as protein protein interactions (PPIs), often require new chemotypes not well represented in current compound libraries. This is one reason for why traditional high throughput screening (HTS) approaches are not more successful in delivering medicinal chemistry starting points for PPIs. In silico screening methods of an expanded chemical space are then potential alternatives for developing novel chemical probes to modulate PPIs. In this review, we report on the state-of-the-art pipelines for virtual screening, emphasizing prospectively validated methods capable of addressing the challenge of drugging difficult targets in the human interactome. Collectively, we show that optimal strategies for structure based virtual screening vary depending on receptor structure and degree of flexibility.

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