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. 2007 Jun 4;152(1):21–37. doi: 10.1038/sj.bjp.0707306

Table 1.

A broad selection of in silico pharmacology targets that have been used with computational methods to discover new molecules with binding affinity

Target class Target name Reference
Enzyme Farnesyl transferase Kaminski et al. (1997)
  Thrombin Srinivasen et al. (2002)
  Acetylcholinesterase Sippl (2002), Rollinger et al. (2004)
  Protein-tyrosine-phosphatase 1B Doman et al. (2002), Sippl (2002)
  Factor-Xa O'Brien et al. (2005)
  Ubiquitin isopeptidase Mullally et al. (2001), Mullally and Fitzpatrick (2002)
  Aromatase (CYP19) Schuster et al. (2006)
  COX-1, COX-2 Rollinger et al. (2005)
  LOX Charlier et al. (2006)
  12-LOX and 15-LOX Kenyon et al. (2006)
  Renin Van Drie (1993), Khadikar et al. (2005), Bursavich and Rich (2002), Krovat and Langer (2004), Hert et al. (2004)
  Cathepsin D Kick et al. (1997), Pegg et al. (2001), Huo et al. (2002), Ekins et al. (2004a)
  Glycogen phosphorylase Klabunde et al. (2005)
  Sirtuin type 2 Tervo et al. (2004)
     
Drug metabolizing enzymes Catechol O-methyltransferase Chen et al. (2005)
  Cytochrome P450s de Groot and Ekins (2002b), de Graaf et al. (2005), de Groot (2006), Lill et al. (2006)
  UDP-glucuronosyltransferases Smith et al. (2004), Sorich et al. (2004)
  Sulfotransferases Dajani et al. (1999)
     
Kinases Protein kinase C Wang et al. (1994)
  CDK1 Furet et al. (2000), Kunick et al. (2005)
  Syk C-terminal SH2 domain Niimi et al. (2001)
  EFGR tyrosine kinase Peng et al. (2003)
  Lck SH2 domain Huang et al. (2004)
  ERK2 Hancock et al. (2005)
  BCR-ABL tyrosine kinase Wolber and Langer (2005)
  CK2 and PKD Fullbeck et al. (2005)
     
Transporter Na+/D-glucose co-transporter Wielert-Badt et al. (2000)
  ADME-related (for example P-gp) Chang and Swaan (2005), Zhang et al. (2002a), Zhang et al. (2002b)
     
Receptor Endothelial differentiation gene receptor antagonists Koide et al. (2002)
  Urotensin antagonists Flohr et al. (2002)
  CCR5 antagonist Debnath (2003)
  Oestrogen receptor Sippl (2002)
  AMPA receptor Barreca et al. (2003)
  5-HT2B Singh and Kumar (2001), Brea et al. (2002), Manivet et al. (2002), Setola et al. (2005)
  5-HT1A Hibert et al. (1988), Nowak et al. (2006), Becker et al. (2006)
  5-HT1D Glen et al. (1995)
  5-HT6 Hirst et al. (2003)
  Na+, K+-ATPase Keenan et al. (2005)
  Dopamine Oloff et al. (2005)
 
α1A
Hessler et al. (2005)
Channels Potassium, sodium and calcium Reviewed by Aronov et al. (2006)
     
Transcription factors AP-1 transcription factor Tsuchida et al. (2006)
     
Other therapeutic targets Mesangial cell proliferation inhibitor Kurogi et al. (2001b)
  Prion diseases Lorenzen et al. (2005)
  Gβγ-protein–protein interaction Bonacci et al. (2006)
  Integrin VLA-4 (α4β1) Singh et al. (2002b), Singh et al. (2002a)
     
Antibacterial Mycobacterium tuberculosis thymidine monophosphosphate kinase Gopalakrishnan et al. (2005)
     
Antiviral HIV integrase Carlson et al. (2000), Nicklaus et al. (1997)
  HIV-1 reverse transcriptase Griffith et al. (2005), O'Brien et al. (2005)
  Neuroamidase Steindl and Langer (2004)
  Human rhinovirus 3C protease Steindl et al. (2005a)
  Human rhinovirus coat protein Steindl et al. (2005b)
  Rhinovirus serotype 16 Wolber and Langer (2005)
  SARS coronavirus 3C-like proteinase Liu et al. (2005)
  Hepatitis C virus RNA-dependent RNA polymerase Di Santo et al. (2005)

Abbreviations: AMPA, α-amino-3-hydroxy-5-methyl-4-isoxazole propionate; COX, cyclooxygenase; CYP, cytochrome P450; HIV-1, human immunodeficiency virus; LOX, 5 lipoxygenase.