TEST CASES: DISTRIBUTION AND RELEVANCE

. .

Benzamidine

Retinol

Sialic acid

3-TAPAP
RW
  • No. clusters #
  • Cluster size/rank
  • Scores (kcal/mol)
  • RMSD (A) &

1
50/1
-51.5
0.55

 .

26
16/1
-41.6
1.60

.
MMSCA
  • No. clusters
  • Cluster size/rank
  • Scores (kcal/mol)
  • RMSD (A)

1
50/1
-51.8
0.98

 .

6
45/1
-52.8
0.88

 .
TRUST
  • No. clusters
  • Cluster size/rank
  • Scores (kcal/mol)
  • RMSD (A)

10
33/1
-52.2
0.55

10
34/1
-57.5
0.77

21
26/1
-52.7
1.07

.
SAS
  • No. clusters
  • Cluster size/rank
  • Scores (kcal/mol)
  • RMSD (A)

1
50/1
-52.3
0.54

4
37/1
-57.7
0.74

3
47/1
-54.3
1.25

2
37/1
-91.6
4.19 *

# Cluster radius = 2.0 A; cluster size = no. members in cluster out of potential max of 50.
& RMSD refers to a comparison with the crystallographic coordinates.
* Large RMSD arises mainly from tosylate fragment that hardly interacts with trypsin. Without it RMSD = 0.9 A.