TABLE 1

FROM:

In silico pharmacology for drug discovery: applications to targets and beyond

S Ekins, J Mestres and B Testa

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)
	1A	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)
	G-protein–protein interaction	Bonacci et al. (2006)
	Integrin VLA-4 (41)	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, -amino-3-hydroxy-5-methyl-4-isoxazole propionate; COX, cyclooxygenase; CYP, cytochrome P450; HIV-1, human immunodeficiency virus; LOX, 5 lipoxygenase.