Fragment-based virtual screening is an important strategy for structural replacement. 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.
Figure 1. Inhibitor structure (PDB: 1KE7), the part that needs to be replaced is highlighted.
|Project name||Fragment-based Virtual Screening Combined with AutoT&T for De Novo Design Services|
|Samples requirements||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.|
|Service including||We provide you with raw data and analysis service.|
ComputaBio' fragment-based virtual screening combined with AutoT&T for de novo design services can significantly increase the hit rate of lead compounds and reduce the cost of later experimental screening. 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.