Fragment-based Virtual Screening Combined with AutoT&T for De Novo Design Services

Fragment-based virtual screening is an important strategy for structural replacement. CD ComputaBio can implement virtual screening of fragment databases by setting optional pharmacophore elements and find fragments that can replace the specific part of the original lead compound. AutoT&T2 is an efficient de novo design software for drug molecules. It can identify fragments favorable for binding from compounds hit by structure-based virtual screening (molecular docking, pharmacophore technology), and tailor and transplant them to compounds, carrying out a new structural design on the site. AutoT&T can also connect the fragment molecules hit Ligandsdcout's virtual screening to the fragments that the lead compound needs to retain. Combining Ligandscout and AutoT&T can achieve a more efficient de novo drug molecule design.

Inhibitor structure (PDB: 1KE7), the part that needs to be replaced is highlighted.Figure 1. Inhibitor structure (PDB: 1KE7), the part that needs to be replaced is highlighted.

Overall solutions

Fragment-based Virtual Screening Combined with AutoT&T for De Novo Design Services 2

  • Generate a structure-based pharmacophore model, and set the selected pharmacophore feature as optional to establish a partially matched pharmacophore model, and finally perform fragment-based virtual screening.
  • Used in conjunction with AutoT&T to identify fragments with better binding affinity from the fragments hit by virtual screening, and transplant them to the retained fragments of the lead compound based on chemical bond matching to obtain new compounds.
  • In general, the combination of Ligandscout's virtual screening technology and AutoT&T's de novo design technology can perform de novo design very efficiently.

Our process

  • Recognition of pharmacophore model based on structure.
  • Set optional pharmacophore characteristics (elements).
  • Virtual screening.
  • Result analysis.
  • Design a new compound in conjunction with AutoT&T2.

Features

  • Use a flexible and convenient reference molecule library to construct highly druggable molecules.
  • Extreme execution efficiency.
  • Rich supporting functions.
  • Generate new lead compounds.
  • Energy optimization in the active pocket of the target protein.
  • Quickly and effectively predict the affinity of molecules.
  • Cluster analysis according to structural similarity.
  • Perform drug-like filtering.

Fragment-based Virtual Screening Combined with AutoT&T for De Novo Design Services 3

Our services

Project name Fragment-based Virtual Screening Combined with AutoT&T for De Novo Design Services
Samples requirement Our fragment-based virtual screening combined with AutoT&T for de novo design services requires you to provide specific requirements.
Screening cycle Decide according to your needs.
Deliverables We provide you with raw data and analysis service.
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Related Services:

CD ComputaBio' fragment-based virtual screening combined with AutoT&T for de novo design services can significantly reduce the cost and labor of the subsequent experiments. Our services is a personalized and customized innovative scientific research service. Each project needs to be evaluated before the corresponding analysis plan and price can be determined. If you want to know more about service prices or technical details, please feel free to contact us.

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