title: Strategies in the rational drug design.
abstract: Rational design is applied in the discovery of novel lead drugs. Its rapid development is mainly attributed to the tremendous advancements in the computer science, statistics, molecular biology, biophysics, biochemistry, medicinal chemistry, pharmacokinetics and pharmacodynamics experienced in the last few decades. The promising feature that characterizes the application of rational drug design is that it uses for developing potential leads in drug discovery all known theoretical and experimental knowledge of the system under study. The utilization of the knowledge of the molecular basis of the system ultimately aims to reduce human power cost, time saving and laboratory expenses in the drug discovery. In this review paper various strategies applied for systems which include: (i) absence of knowledge of the receptor active site; (ii) the knowledge of a homology model of a receptor, (iii) the knowledge of the experimentally determined (i.e. X-ray crystallography, NMR spectroscopy) coordinates of the active site of the protein in absence and (iv) the presence of the ligand will be analyzed.
authors.affiliation: University of Athens, Chemistry Department 15784, Zographou Athens, Greece. tmavrom@chem.uoa.gr
authors.forename: T
authors.initials: T
authors.lastname: Mavromoustakos
authors.forename: S
authors.initials: S
authors.lastname: Durdagi
authors.forename: C
authors.initials: C
authors.lastname: Koukoulitsa
authors.forename: M
authors.initials: M
authors.lastname: Simcic
authors.forename: M G
authors.initials: MG
authors.lastname: Papadopoulos
authors.forename: M
authors.initials: M
authors.lastname: Hodoscek
authors.forename: S Golic
authors.initials: SG
authors.lastname: Grdadolnik
mesh_terms: D000970:Antineoplastic Agents; D002186:Cannabinoids / Q000494:pharmacology; D015195:Drug Design; D037741:Fullerenes / Q000737:chemistry; D016333:HIV Protease / Q000187:drug effects; D017320:HIV Protease Inhibitors / Q000737:chemistry / Q000494:pharmacology; D007938:Leukemia / Q000188:drug therapy; D008024:Ligands; D008958:Models, Molecular; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D019906:Nuclear Magnetic Resonance, Biomolecular; D010453:Peptide Synthases / Q000037:antagonists & inhibitors; D004364:Pharmaceutical Preparations / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D043882:Receptors, Cannabinoid / Q000187:drug effects; D011955:Receptors, Drug / Q000737:chemistry
chemical_list: D000970:Antineoplastic Agents; D002186:Cannabinoids; D037741:Fullerenes; D017320:HIV Protease Inhibitors; D008024:Ligands; D004364:Pharmaceutical Preparations; D043882:Receptors, Cannabinoid; D011955:Receptors, Drug; D016333:HIV Protease; D010453:Peptide Synthases; C053379:UDP-N-acetylmuramoylalanine-D-glutamate ligase