Smoothed Gaussian molecular fields – An evaluation of molecular alignment problems
Laurence Leherte*, Daniel P. Vercauteren
Laboratoire de Physico-Chimie Informatique
Unité de Chimie Physique Théorique et Structurale
Facultés Universitaires Notre-Dame de la Paix (FUNDP)
Rue de Bruxelles 61, B-5000 Namur (Belgium)
* Corresponding author: , Tel.: +32-81-724560, Fax.: +32-81-725466
Online Resource 15. Best alignment results, in terms of SAB values (%), obtained using the Laplacian Tanimoto MC/SA procedure with the PASA descriptor smoothed at t varying between 1.7 and 1.4 bohr2for the thirteen p38 ligands. The reference molecules are mentioned in the first row, otherwise results are shown in bold. rmsd values (Å) of the aligned molecules are given in parentheses. Alignments of molecules that bind in a similar fashion are highlighted using various shades of grey.
1 / 2 / 3 / 4 / 5 / 6 / 7 / 8 / 9 / 10 / 11 / 121 / -
2 / 49
(1.59) / -
3 / 48
(1.12) / 74
(0.93) / -
4 / 42
(6.77) / 48
(1.49) / 49
(6.61) / -
5 / 38
(8.33) / 50
(6.22) / 48
(6.25) / 37
(5.50) / -
6 / 45
(2.88) / 40
(1.84) / 47
(3.58) / 52
(5.70) / 49
(0.52) / -
7 / 38
(8.39) / 40
(8.32) / 40
(8.30) / 41
(8.40) / 76
(0.52) / 42
(1.01) / -
8 / 40
(2.91) / 46
(4.43) / 42
(8.11) / 39
(1.49) / 83
(0.50) / 43
(7.12) / 66
(0.72) / -
9 / 61
(0.81) / 72
(1.15) / 66
(4.95) / 48
(4.16) / 46
(6.70) / 50
(2.69) / 40
(1.91) / 45
(6.68) / -
10 / 41
(7.51) / 58
(3.00) / 49
(3.27) / 57
(1.62) / 35
(1.92) / 37
(6.52) / 34
(7.17) / 35
(6.60) / 56
(3.83) / -
11 / 43
(1.71) / 58
(0.61) / 55
(0.88) / 54
(5.86) / 36
(1.36) / 43
(0.99) / 34
(7.32) / 37
(6.99) / 53
(0.74) / 74
(5.79) / -
12 / 34
(7.81) / 42
(4.33) / 38
(3.70) / 37
(3.59) / 30
(9.05) / 28
(3.74) / 27
(9.25) / 32
(8.63) / 43
(5.34) / 61
(6.47) / 53
(2.34) / -
13 / 46
(2.85) / 51
(5.97) / 58
(0.97) / 45
(5.39) / 42
(0.90) / 48
(0.70) / 41
(1.18) / 43
(1.28) / 52
(2.03) / 40
(9.20) / 44
(1.07) / 27
(8.09)
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