title: Integrating structure-based and ligand-based approaches for computational drug design.
abstract: Methods utilized in computer-aided drug design can be classified into two major categories: structure based and ligand based, using information on the structure of the protein or on the biological and physicochemical properties of bound ligands, respectively. In recent years there has been a trend towards integrating these two methods in order to enhance the reliability and efficiency of computer-aided drug-design approaches by combining information from both the ligand and the protein. This trend resulted in a variety of methods that include: pseudoreceptor methods, pharmacophore methods, fingerprint methods and approaches integrating docking with similarity-based methods. In this article, we will describe the concepts behind each method and selected applications.
authors.affiliation: Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, Purdue University, 575 Stadium Mall Drive, West Lafayette, IN 47907, USA.
authors.forename: Gregory L
authors.initials: GL
authors.lastname: Wilson
authors.forename: Markus A
authors.initials: MA
authors.lastname: Lill
mesh_terms: D003198:Computer Simulation; D017076:Computer-Aided Design; D015195:Drug Design; D008024:Ligands; D017434:Protein Structure, Tertiary; D011506:Proteins / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D054852:Small Molecule Libraries / Q000737:chemistry
chemical_list: D008024:Ligands; D011506:Proteins; D054852:Small Molecule Libraries