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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.
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...
Evaluating Large Ligand Libraries with Active Learning Glide
Set up a virtual screen to analyze a 1M ligand library from using Active Learning Glide.
Defining QM and MM regions in QSite
Define regions to treat with QM and with MM for a QSite calculation.
pKa Predictions with Jaguar pKa
Predict the pKa of organic molecules with more than one acidic functional group.
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...
Training and Evaluating ADMET Models with DeepChem/AutoQSAR
Build and test two models for predicting aqueous solubility using a large dataset
Batch Homology Modeling Using the Multiple Sequence Viewer/Editor
Build multiple homology models using a single template with the MSV.
Building Homology Models with the Multiple Sequence Viewer/Editor
Build and refine a homology model with the MSV.
Rigid and Relaxed Coordinate Scans
Explore potential energy surfaces using rigid and relaxed coordinate scans.
Vibrational Circular Dichroism (VCD)
Learn to perform vibrational circular dichroism (VCD) calculations.