Docking results from AFITT with the top clusters from the hitlists (n = 14)
Target
Clusters
AFFIT
FRED
AutoDock Vina Extended
Molegro
Fitted
RA (n = 6)
Clusters
1CBS
1CBS
1CBS
1CBS
1CBS
1
Cluster 18, 1 of 1
0.6619
–6.652
–8.355
106.873
–25.3637
2
Cluster 3, 1 of 30
0.6612
–7.42
–9.364
32.95
–28.3973
3
Cluster 23, 1 of 25
0.6207
–7.27
–9.222
113.34
–22.8749
4
Cluster 20, 1 of 7
0.5474
–9.061
–9.472
14.94
–23.4724
5
Cluster 21, 1 of 5
0.5448
–4.6477
–8.952
76.28
–20.8754
6
Cluster 22, 1 of 4
0.5448
–4.67
–8.843
–10.53
–25.0819
7
8E (lead compound)
0.4543
–4.156
–8.589
–94.37
–23.6039
c-Src (n = 8)
Clusters
402P
402P
402P
402P
402P
1
Cluster 16, 1 of 1
0.7654
–6.03
–8.384
–58.58
–25.413
2
Cluster 20, 1 of 5
0.7471
–6.51
–8.361
–45.59
–26.526
3
Cluster 7, 1 of 1
0.5397
–6.43
–8.856
–60
–28.785
4
Cluster 19, 1 of 5
0.5065
–5.7
–8.386
–58.99
–22.472
5
Cluster 1, 1 of 43
0.503
–6.34
–8.931
–58.72
–24.192
6
Cluster 17, 1 of 3
0.489
–5.65
–8.823
–39.86
–26.285
7
Cluster 4, 1 of 1
0.3898
–6.88
–8.392
58.04
–28.788
8
Cluster 3, 1 of 1
0.3717
–3.63
–8.655
–44.07
–27.369
9
Compound 18 (lead compound)
0.7432
–6.34
–8.108
–45.94
–24.476
Selected compounds in bold. RA: retinoic acid
Declarations
Acknowledgements
Thanks to Dr. Corinne Kay for her advice and support over the years and to Mr. Colin Gaudion for testing some of the programs used for this work.
Author contributions
AG: Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Resources, Validation, Writing—original draft. UC: Writing—review & editing. Both authors read and approved the submitted version.
Conflicts of interest
The authors’ daughter, Isabella, was diagnosed with NBS4 in January 2003. Isabella relapsed in March 2005 and died in July 2005, a week after her seventh birthday.
Open Exploration maintains a neutral stance on jurisdictional claims in published institutional affiliations and maps. All opinions expressed in this article are the personal views of the author(s) and do not represent the stance of the editorial team or the publisher.
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