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Table 1 The RMSD values between docked poses and crystal ligands of 48 compounds for the five targets

From: TSCC: Two-Stage Combinatorial Clustering for virtual screening using protein-ligand interactions and physicochemical features

TK (lkim)

ER (3ert, lgwr)

DHFR (lhfr)

NA(lmwe)

Complex

RMSD

Complex

RMSD

Complex

RMSD

Complex

RMSD

name

(Ã…)

name

(Ã…)

name

(Ã…)

name

(Ã…)

le2k.TMC

0.69

1err.RAL a

1.27

lboz.PRD

1.13

1l7f_ BCZ

0.88

le2m.HPT

0.51

3ert.OHT a

0.71

1dlrMXA

0.62

lnnc_GNA

0.75

le2n.RCA

1.34

1hj1.AOE a

3.13

1dls.MTX

1.53

2qwf_G20

0.60

le2p.CCV

0.67

1uom.PTI a

0.81

1drf.FOL

1.24

1bji_G21

0.81

1ki2.GA2

3.04

1gwr.EST b

0.71

1hfr.MOT

0.51

1f8b_DAN

0.64

lki3.PE2

3.21

112i.ETC b

0.52

1kms.LIH

1.36

1f8c_4AM

0.46

1ki6.AHU

0.37

1qkm.GEN b

2.92

1kmv.LII

0.83

1f8d_9AM

0.59

1ki7.ID2

0.49

3erd.DES b

1.32

1mvs.DTM

0.75

1f8e_49A

0.60

lkim.THM

0.41

  

1ohj.COP

1.27

1ina_ST6

0.79

2ki5.AC2

3.14

  

2dhf.DZF

1.12

ling_ST5

1.03

      

1inw_AXP

0.93

      

1inx_EQP

0.92

      

1ivc_ST2

2.09

      

1ivd_ST1

1.02

      

1ive_ST3

1.03

      

Imwe_SIA

0.52

      

lxoe_ABX

1.33

      

lxog_ABW

2.42

      

2qwg_G28

0.80

      

2qwh_G39

0.74

Average

1.39

Average

1.42

Average

1.03

Average

0.95

  1. aFour antagonists docked into the target protein (3ert)
  2. bFour agonists docked into the target protein (1gwr)