molecular docking

Development of Photoswitchable Cholesterol Derivatives through Side Chain Replacement

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Development of Photoswitchable Cholesterol Derivatives through Side Chain Replacement

Hello everyone, today I would like to share an article published in JACS titled “Development of Photoswitchable Cholesterol Derivatives through Side Chain Replacement.” The corresponding authors are Professor Dirk Trauner from the Department of Chemistry at the University of Pennsylvania, postdoctoral researcher Michael D. Zott, and Professor Luca Laraia from the Department of Chemistry at … Read more

CB-Dock2: An Improved Protein-Ligand Blind Docking Workflow Combining Homology Templates and FitDock Optimization

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CB-Dock2: An Improved Protein-Ligand Blind Docking Workflow Combining Homology Templates and FitDock Optimization

CB-Dock2 is an improved protein-ligand blind docking tool developed based on the original CB-Dock. Its workflow integrates three levels: traditional blind docking, homology template-assisted prediction, and fine-tuning optimization. First, it inherits the curvature-based pocket detection method from CB-Dock to identify surface pockets of the input protein and uses AutoDock Vina for initial blind docking, resulting … Read more