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Small Molecule Drug Discovery
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WScore Evaluation of HSP90 Ligands
Build and use WScore models to evaluate Hsp90 ligands.
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Obtaining Protein Free Energy Perturbation Thermostability Predictions for Single Point Mutations
Prepare, run and analyze a protein Free Energy Pertubation (FEP) simulation to obtain thermostability predictions for...
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Evaluating Large Ligand Libraries with Active Learning Glide
Set up a virtual screen to analyze a 1M ligand library from using Active Learning Glide.
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Defining QM and MM regions in QSite
Define regions to treat with QM and with MM for a QSite calculation.
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pKa Predictions with Jaguar pKa
Predict the pKa of organic molecules with more than one acidic functional group.
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Membrane-Bound FEP+ with A2A
Prepare, run, and analyze a free energy perturbation (FEP) simulation with a membrane-bound protein for a series of A2A...
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Training and Evaluating ADMET Models with DeepChem/AutoQSAR
Build and test two models for predicting aqueous solubility using a large dataset
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Batch Homology Modeling Using the Multiple Sequence Viewer/Editor
Build multiple homology models using a single template with the MSV.
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Building Homology Models with the Multiple Sequence Viewer/Editor
Build and refine a homology model with the MSV.
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Rigid and Relaxed Coordinate Scans
Explore potential energy surfaces using rigid and relaxed coordinate scans.
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Vibrational Circular Dichroism (VCD)
Learn to perform vibrational circular dichroism (VCD) calculations.
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