Druggability score calculated on 15 well-known drug targets.
Datasets usually provide raw data for analysis. This raw data often comes in spreadsheet form, but can be any collection of data, on which analysis can be performed.
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. .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.