Chemoinformatics

HitGen uses a range of commercial and open source cheminformatics tools to support better chemical decisions. As the leadership of DNA encoded library and hit identification platform, we have established a series of capabilities to support our platform to handle DEL design, synthesize, selection and follow up hit optimization in a time- and space-efficient way.

• Well established cheminformatics workflow to do data driven library design and building block selection

  
  

• Physicochemical property filters, fingerprint clustering and diversity analysis are used to evaluate our proprietary libraries or design new high-quality DNA encoded library

  
  

• ∼10¹² DEL compound structure enumeration, storing and fast 2D similarity search

  
  

• Track the experimental information in the library synthesis and the affinity selection to maximize scientific productivity and enhance the overall quality of DELs

  
  

• DEL selection data mining for data-driven feature identification and hit proposal

  
  

• DEL selection data for QSAR model building to predict new compound affinities or activities