Ligand Based Drug Discovery

Ligand-based drug design (or indirect drug design) relies on knowledge of other molecules that bind to the biological target of interest. These other molecules may be used to derive a pharmacophore model that defines the minimum necessary structural characteristics a molecule must possess in order to bind to the target. In other words, a model of the biological target may be built based on the knowledge of what binds to it, and this model in turn may be used to design new molecular entities that interact with the target.

Ligand-based drug design (or indirect drug design) relies on knowledge of other molecules that bind to the biological target of interest. Alternatively, a quantitative structure-activity relationship (QSAR), in which a correlation between calculated properties of molecules and their experimentally determined biological activity, may be derived. These QSAR relationships in turn may be used to predict the activity of new analogs. ligand-based (LBDD) drug design are extremely important and active areas of research in both the academic and commercial realms. This book provides a complete snapshot of the field of computer-aided drug design and associated experimental approaches. Topics covered include X-ray crystallography, NMR, fragment-based drug design, free energy methods, docking and scoring, linear-scaling quantum calculations, QSAR, pharmacophore methods,

  • Ligand Based Rational Drug Design
  • Development and Applications of Ligand Based Drug Discovery
  • Structure Based Ligand Design
  • Ligand Based Drug Design Methodelogy
  • Ligand Based Virtual Screening
  • Ligand Effeciancy Indeces for Drug Discovery
  • Molecural Modeling and Molecular Docking in Drug Discovery

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