Druggability score calculated on 15 well-known drug targets.
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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.
aStructures used in the induced fit docking dataset of Sherman et al. [35].
bApo 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.
创建时间：
2010-04-09
