Structure-Based Drug Design Strategies in Medicinal Chemistry

被引：124
作者：
Andricopulo, Adriano D. [1 ]
Salum, Livia B. [1 ]
Abraham, Donald J. [2 ]
机构：
[1] Univ Sao Paulo, Inst Fis Sao Carlos, Ctr Biotecnol Mol Estrutural, Lab Quim Med & Computac, BR-13560970 Sao Carlos, SP, Brazil
[2] Virginia Commonwealth Univ, Inst Struct Biol & Drug Discovery, Sch Pharm, Dept Med Chem, Richmond, VA 23284 USA
来源：
CURRENT TOPICS IN MEDICINAL CHEMISTRY | 2009年 / 9卷 / 09期
基金：
巴西圣保罗研究基金会;
关键词：
Structure-based drug design; medicinal chemistry; virtual screening; QSAR; pharmacophores; STRUCTURE-BASED OPTIMIZATION; STRUCTURE-BASED DISCOVERY; PROTEIN-LIGAND COMPLEXES; MOLECULAR-FIELD ANALYSIS; HUMAN CARBONIC-ANHYDRASE; FRAGMENT-BASED QSAR; LEAD OPTIMIZATION; FLEXIBLE DOCKING; GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE; PHARMACOPHORE MODEL;
D O I：
10.2174/156802609789207127
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
A broad variety of medicinal chemistry approaches can be used for the identification of hits, generation of leads, as well as to accelerate the development of high quality drug candidates. Structure-based drug design (SBDD) methods are becoming increasingly powerful, versatile and more widely used. This review summarizes current developments in structure-based virtual screening and receptor-based pharmacophores, highlighting achievements as well as challenges, along with the value of structure-based lead optimization, with emphasis on recent examples of successful applications for the identification of novel active compounds.
引用
收藏
页码：771 / 790
页数：20
相关论文
共 137 条
  • [31] Successful virtual screening for a submicromolar antagonist of the neurokinin-1 receptor based on a ligand-supported homology model
    Evers, A
    Klebe, G
    [J]. JOURNAL OF MEDICINAL CHEMISTRY, 2004, 47 (22) : 5381 - 5392
  • [32] EVA: A new theoretically based molecular descriptor for use in QSAR/QSPR analysis
    Ferguson, AM
    Heritage, T
    Jonathon, P
    Pack, SE
    Phillips, L
    Rogan, J
    Snaith, PJ
    [J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1997, 11 (02) : 143 - 152
  • [33] Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 3. The free energy contribution of structural water molecules in HIV-1 protease complexes
    Fornabaio, M
    Spyrakis, F
    Mozzarelli, A
    Cozzini, P
    Abraham, DJ
    Kellogg, GE
    [J]. JOURNAL OF MEDICINAL CHEMISTRY, 2004, 47 (18) : 4507 - 4516
  • [34] A combination of 3D-QSAR, docking, local-binding energy (LBE) and GRID study of the species differences in the carcinogenicity of benzene derivatives chemicals
    Fratev, Filip
    Benfenati, Emilio
    [J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2008, 27 (02) : 147 - 160
  • [35] Glide: A new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy
    Friesner, RA
    Banks, JL
    Murphy, RB
    Halgren, TA
    Klicic, JJ
    Mainz, DT
    Repasky, MP
    Knoll, EH
    Shelley, M
    Perry, JK
    Shaw, DE
    Francis, P
    Shenkin, PS
    [J]. JOURNAL OF MEDICINAL CHEMISTRY, 2004, 47 (07) : 1739 - 1749
  • [36] Gedeck P, 2008, CURR OPIN DRUG DISC, V11, P569
  • [37] Structure-based virtual screening of chemical libraries for drug discovery
    Ghosh, Sutapa
    Nie, Aihua
    An, Jing
    Huang, Ziwei
    [J]. CURRENT OPINION IN CHEMICAL BIOLOGY, 2006, 10 (03) : 194 - 202
  • [38] CYCLOTHIALIDINE AND ITS CONGENERS - A NEW CLASS OF DNA GYRASE INHIBITORS
    GOETSCHI, E
    ANGEHRN, P
    GMUENDER, H
    HEBEISEN, P
    LINK, H
    MASCIADRI, R
    NIELSEN, J
    [J]. PHARMACOLOGY & THERAPEUTICS, 1993, 60 (02) : 367 - 380
  • [39] Predicting binding modes, binding affinities and 'hot spots' for protein-ligand complexes using a knowledge-based scoring function
    Gohlke, H
    Hendlich, M
    Klebe, G
    [J]. PERSPECTIVES IN DRUG DISCOVERY AND DESIGN, 2000, 20 (01) : 115 - 144
  • [40] Gohlke H, 2002, ANGEW CHEM INT EDIT, V41, P2645
12345678910