Table 4 Comparison of LIGSITE^csc, LIGSITE, PASS, SURFNET, CAST on 48 unbound structures.

PDB

Hits⁵

D _Near ⁶

Hits

D _Near

Hits

D _Near

Hits⁷

D _Near

Hits

D _Near

1bid

3tms

1

3.4

1

2.0

1

3.9

1

3.9

1

3.1

1cdo

8adh

1

0.8

1

0.6

1

0.2

1

1.3

1

0.8

1dwd

1hxf

1

1.7

1

2.3

1

0.7

1

2.3

1

0.9

1fbp

2fbp

1

0.5

1

0.6

(2)

0.8

-

-

1

1.5

1gca

1gcg

1

0.8

1

0.8

1

0.5

1

3.4

1

0.5

1hew

1hel

1

1.8

1

1.8

1

1.0

1

2.6

1

1.6

1hyt

1npc

1

1.2

1

1.1

1

1.7

1

1.0

1

0.7

1inc

1esa

1

2.9

3

0.8

-

-

1

1.9

(10)

2.1

1rbp

1brq

1

0.9

1

0.9

1

0.9

(2)

1.6

1

1.0

1rob

8rat

1

0.9

2

1.0

1

0.3

1

1.7

1

1.6

1stp

1swb

1

0.6

1

0.3

1

0.8

1

2.4

1

1.4

1ulb

1ula

-

-

(20)

3.2

-

-

1

3.6

1

3.3

2ifb

1ifb

1

2.2

1

2.2

1

2.5

1

2.3

1

2.1

3ptb

3ptn

1/2

1.1

2

1.0

(2)

0.5

(2)

1.7

1

0.9

2ypi

1ypi

-

3.0

2

3.0

(3)

2.2

-

-

(2)

2.7

4dfr

5dfr

1

1.9

1

3.5

1

2.3

-

-

1

4.5

4phv

3phv

1

2.7

1

2.6

-

-

1

2.9

1

2.6

5cna

2ctv

1/11

1.0

(13)

1.0

(2)

0.8

(6)

1.1

(6)

1.0

7cpa

5cpa

1

1.0

1

1.1

1

1.3

1

1.6

(3)

1.0

1a6w

1a6u

1/3

0.5

(4)

1.4

-

-

-

-

1

1.4

1acj

1qif

-

3.5

-

3.6

1

1.9

-

-

(40)

3.9

1apu

3app

-

1.2

-

1.9

-

-

1

3.7

-(2)

-(4.1)

1blh

1djb

1

0.7

2

1.2

1

2.4

(2)

3.9

(5)

0.8

1byb

1bya

1

2.5

1

2.8

(4)

1.1

-1

-(4.2)

1

2.4

1hfc

1cge

1

0.7

1

0.9

(3)

0.8

(3)

1.2

1

0.5

1ida

1hsi

1

3.4

1

2.9

(3)

1.0

1

1.0

1

1.6

1igj

1a4j

/4

0.8

-(19)

2.9

-

-

-

-

-

-

1imb

1ime

1

1.7

1

1.0

1

1.7

1

4.0

1

1.3

1ivd

1nna

1

1.4

1

1.1

1

3.5

(2)

0.9

1

1.9

1mrg

1ahc

1

1.9

1

1.9

-

-

1

3.3

1

0.8

1mtw

2tga

1/5

2.8

-(7)

1.2

-

-

(7)

3.2

(8)

1.6

1okm

4ca2

1

2.2

1

1.6

-

-

(3)

2.2

1

2.1

1pdz

1pdy

1

2.6

1

3.1

1

1.7

-

-

(5)

1.0

1phd

1phc

1

0.7

1

1.2

1

1.8

(2)

1.4

1

1.3

1pso

1psn

1

0.8

1

1.6

1

1.6

-1

-(4.3)

1

2.1

1qpe

3lck

2

1.5

2

1.2

1

0.7

-

-

-

-

1rne

1bbs

1

1.0

1

1.2

1

1.4

1

2.2

1

1.0

1snc

1stn

1

1.5

1

1.5

1

1.3

1

1.9

1

1.3

1srf

1pts

1

1.5

1

0.5

1

1.2

(5)

0.8

1

1.1

2ctc

2ctb

1

0.6

1

1.1

(2)

0.8

1

2.2

1

1.2

2h4n

2cba

1/2

1.0

2

1.0

-

-

(3)

1.2

(2)

1.2

2pk4

1krn

1/2

0.7

2

0.8

-

-

(2)

2.2

1

1.9

2sim

2sil

1/2

0.7

2

0.6

-

-

(2)

2.3

(2)

0.8

2tmn

1l3f

-

2.1

-

-

-

-

1

0.7

1

3.9

3gch

1chg

10

2.2

-(10)

2.2

1

0.9

(11)

1.5

(2)

2.5

3mth

6ins

9

3.8

-(9)

1.8

-

-

-(3)

-(4.7)

-

-

5p2p

3p2p

1

1.3

1

1.6

1

1.8

(2)

1.6

(2)

1.5

6rsa

7rat

1/4

0.9

-(5)

1.1

1

1.1

1

0.6

1

0.9