Encyclopedia of Complexity and Systems Science

2009 Edition
| Editors: Robert A. Meyers (Editor-in-Chief)

Drug Design with Artificial Intelligence Methods

  • Ovidiu Ivanciuc
Reference work entry
DOI: https://doi.org/10.1007/978-0-387-30440-3_133

Definition of theSubject

Drug design and development represents a complex andexpensive process that is based on the creative application ofscientific results from various disciplines, including genomics,chemistry, biology, computational chemistry, pharmacology,toxicology, and clinical studies. The average cost of bringinga new drug to market is currently around US$800 million,with a large part of the cost coming from chemicalcompounds that fail in different stages ofdevelopment. Computational simulation of biochemical processesmay guide the drug discovery process through reliable in silicomodels of biochemical properties (aqueous solubility,octanol‐water partition, intestinal absorption,blood‐brain barrier transport, excretion), prediction ofenzyme‐ligand interactions, simulations of cells, tissuesand organisms. In this chapter we review the most importantapplications of artificial intelligence instructure‐activity relationships (SAR) and quantitativestructure‐activity relationships...

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Copyright information

© Springer-Verlag 2009

Authors and Affiliations

  • Ovidiu Ivanciuc
    • 1
  1. 1.Department of Biochemistry and Molecular BiologyUniversity of Texas Medical BranchGalvestonUSA