Table 3 Prediction success of PocketPicker on 48 bound and unbound structures.

1bid

1

2.7

3tms

1

2.3

1cdo

1

2.3

8adh

1

1.9

1dwd

1

0.5

1hxf

1

0.3

1fbp

1

1.3

2fbp

4

1.2

1gca

1

2.4

1gcg

1

1.4

1hew

1

1.4

1hel

1

1.2

1hyt

1

1.3

1npc

1

1.7

1inc

1

0.5

1esa

(1)

4.1

1rbp

1

0.8

1brq

1

1.0

1rob

1

1.7

8rat

1

1.9

1stp

1

2.4

1swb

1

1.0

1ulb

1

1.0

1ula

(1)

4.4

2ifb

1

1.7

1ifb

1

2.5

3ptb

1

0.4

3ptn

3

1.0

2ypi

5

1.0

1ypi

(1)

4.8

4dfr

(1)

7.8

5dfr

1

1.8

4phv

2

2.7

3phv

2

3.5

5cna

-

-

2ctv

-

-

7cpa

1

1.0

5cpa

1

1.1

1a6w

2

1.4

1a6u

3

1.2

1acj

1

0.8

1qif

2

1.2

1apu

1

0.6

3app

1

0.5

1blh

1

1.0

1djb

1

0.8

1byb

1

3.3

1bya

1

3.6

1hfc

1

1.2

1cge

1

1.0

1ida

1

1.5

1hsi

1

3.2

1igj

4

1.6

1a4j

3

1.4

1imb

(1)

5.5

1ime

1

3.4

1ivd

2

1.7

1nna

1

1.5

1mrg

(1)

5.8

1ahc

(1)

5.2

1mtw

2

0.8

2tga

4

0.6

1okm

2

1.2

4ca2

1

1.6

1pdz

1

2.2

1pdy

1

2.7

1phd

1

1.1

1phc

1

0.9

1pso

1

0.4

1psn

1

1.1

1qpe

1

0.9

3lck

1

1.1

1rne

1

1.7

1bbs

1

0.7

1snc

1

2.1

1stn

1

0.3

1srf

1

0.5

1pts

1

0.6

2ctc

1

1.2

2ctb

1

1.5

2h4n

1

0.8

2cba

1

2.1

2pk4

2

0.7

1krn

1

0.7

2sim

2

0.6

2sil

2

0.4

2tmn

1

1.3

1l3f

1

1.1

3gch

1

0.8

1chg

2

1.5

3mth

2

0.8

6ins

2

1.3

5p2p

1

1.0

3p2p

1

0.8

6rsa

1

3.0

7rat

1

0.9