Informatics In-Depth Focus 2019

Included in this In-Depth Focus:

• AI-driven automated chemistry as a tool to accelerate drug discovery
  Typically, early drug discovery campaigns start with the screening of chemical libraries to identify candidate chemotypes modulating a particular target and/or phenotype. Alexey Zakharov and Anton Simeonov discuss the how the success of the primary screening depends on multiple factors related to both biology and chemistry. These include the target’s druggability, sensitivity and specificity of assay system, composition and diversity of chemical libraries, number of screened compounds, etc.
• Network-driven drug discovery
  Recent analysis has indicated that a large number of late-stage clinical failures were due to lack of efficacy and incorrect target choice, suggesting issues with early-stage target identification and validation. Jonny Wray and Alan Whitmore discuss how network-driven drug discovery (NDD) is an informatics approach to early-stage discovery driven by the analysis of cellular networks.