Insilico Drug Discovery

Identifying a ligand in a drug discovery project assumes that the drug target is known and has been characterized. The majority of available drugs have protein molecules as their targets. In a survey of available marketed drugs, it was shown that out of the 21 000 registered in the USA drugs, only 1357 were unique. Of these 1204 were small-molecule drugs targeting proteins, while 166 were biological agents. The survey also identified the total of 324 targeted proteins, which included both human and pathogenic organism proteins.

Identifying a ligand in a drug discovery project assumes that the drug target is known and has been characterized. The majority of available drugs have protein molecules as their targets. In a survey of available marketed drugs, it was shown that out of the 21 000 registered in the USA drugs, only 1357 were unique. Of these 1204 were small-molecule drugs targeting proteins, while 166 were biological agents. The survey also identified the total of 324 targeted proteins, which included both human and pathogenic organism proteins. In a protein-targeting drug discovery project the aim is usually to identify a small-molecule compound, which would bind to the protein and modulate its function. SARomics Biostructures offers integrated drug discovery services, which include in silico screening against virtual compound libraries (also called computer-aided drug design) for any protein target with a known 3D structure. As outlined in our drug discovery services road map, when the protein 3D structure is unknown, we also offer within our gene-to-structure services de novo structure determination of the protein target.

  • Structural biology
  • Virtual screening methods
  • Systems biology considerations and target validation
  • QM/MM, molecular dynamics and free energy methods
  • Computational approaches for fragment based Drug Discovery
  • Automatic scaffold Design and scaffold hopping
  • ADME/Tox prediction by computer
  • Filtering for Druggable properties
  • Collaborative Drug Discovery and secure information sharing
  • Intellectual property issues arising from in silico Discovery

Related Conference of Insilico Drug Discovery

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Insilico Drug Discovery Conference Speakers

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