Table_2.xls (13.5 kB)

Druggability score calculated on 15 well-known drug targets.

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posted on 09.04.2010 by Niu Huang, Matthew P. Jacobson

RMSDave was defined as the sidechain RMSD based on binding site residues within a cutoff distance of 4.5 Å from crystallographic ligands; RMSDmax is defined as the largest sidechain RMSD value among all the binding site residues.

a

Structures used in the induced fit docking dataset of Sherman et al. [35].

b

Apo structure, the rest are all holo structures.

ACE, angiotensin-converting enzyme; ALR2, aldose reductase; CDK2, cyclin-dependent kinase 2; COX-2, cyclooxygenase-2; DHFR, dihydrofolate reductase; ER, estrogen receptor; FXa, factor Xa; HIVRT, HIV reverse transcriptase; HMGR, hydroxymethylglutaryl-CoA reductase; NA, neuraminidase; P38 MAPK, P38 mitogen activated protein kinase; PDE5, phosphodiesterase 5; PPARg, peroxisome proliferator activated receptor gamma; TK, thymidine kinase.

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