"MolSoft" · 2 results · Global ETD Search

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Showing 1 to 2 of 2 for “"MolSoft"”.

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

Guillow, Jarett2022

… DHT ligand. These results were developed in MolSoft ICM Pro and further verified by AutoDock through 1-Click Docking. Further research into designing new ligands was performed however the results were inconclusive and needs further study.</p>

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Triazole-linked reduced amide isosteres: An approach for the fragment-based drug discovery of anti-Alzheimer's BACE1 inhibitors and NH-assisted Fürst-Plattner opening of cyclohexene oxides

Monceaux, Christopher JonVirginia Tech2010

… 1000-fold decrease in potency. We then enlisted Molsoft, L.L.C. to compare our ligand to Merck's in silico to account for this discrepancy. They found that the triazole linkage gives rise to a significantly different docking pose in the active site of the BACE1 enzyme, therefore diminishing its …

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