Computational Molecular Docking Models and Design of Diarylpentanoids for the Androgen Receptor

5
SIGNIFICANCE/IMPACT ...................................................................................... 18
5.1
Short-Term Significance/Impact ........................................................................ 18
5.2
Pre-Clinical/Clinical Significance ...................................................................... 18
6
MATERIALS AND METHODS/EXPERIMENTAL APPROACH .................... 20
7
RESULTS ................................................................................................................... 24
7.1
MolSoft ICM-Pro ............................................................................................... 24
7.1.1
LBD – DHT Binding Pocket .................................................................. 24
7.1.2
LBD – Generalized ................................................................................. 27
7.1.3
DBD – Hypothesized Binding Pocket .................................................... 30
7.1.4
DBD – General ....................................................................................... 32
7.2
AutoDock via 1-Click Docking .......................................................................... 34
7.2.1
1-Click Docking DHT Binding Pocket .................................................. 34

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VIII 
7.2.2
1-Click Docking ca27 Binding Pocket ................................................... 36
7.3
AutoLigand ......................................................................................................... 37
8
DISCUSSION/FUTURE RESEARCH .................................................................... 40
9
CONCLUSION .......................................................................................................... 42