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Ligand based drug design

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Resource Type

  1. Material production service


  1. Resource Description
    Ligand based drug design (LBDD) is one of the most preferred and accepted approaches for drug discovery and lead optimization, especially if the 3D structures of potential drug targets are not available. Quantitative structure activity relationships (both 2D-QSAR and 3D-QSAR) and pharmacophore modeling are the most important and extensively used tools in the ligand-based approach to drug design. Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices (CoMSIA) are the two established tools for building three dimensional QSAR models. All of these methods give critical insights into the nature of the interactions between the drug molecule and its target, which in turn helps to develop predictive models appropriate for lead optimization. LBDD involves the development of new drug candidates from databases of existing compounds with biological activity. Ligand based drug design requires the knowledge of 20 or more known structures with biological activity to determine the structural requirements for activity (pharmacophore), identify structure patterns related to activity (QSAR), and screen databases for new leads.
  2. Contact
    Mottamal, Madhu, Ph.D.
  3. Related Resource
    Schrödinger Suite
  4. Related Resource
    Tripos Sybyl-X
  5. Related Resource
    MOE: Molecular Operating Environment
  6. Service Provided by
    RCMI Molecular Structure and Modeling Core
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