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Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis
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GemSpot: A Pipeline for Robust Modeling of Ligands into Cryo-EM Maps
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Investigating DNA Adduct Formation by Flavor Chemicals and Tobacco Byproducts in Electronic Nicotine Delivery System (ENDS) using in silico Approaches
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Highland Games: A Benchmarking Exercise in Predicting Biophysical and Drug Properties of Monoclonal Antibodies from Amino Acid Sequences
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Advancing Therapeutic Protein Discovery and Development through Comprehensive Computational and Biophysical Characterization
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Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Anti-Tumor Activity
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A Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding
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A Free Energy Perturbation Approach to Estimate the Intrinsic Solubilities of Drug-like Small Molecules
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Large-Scale In Vitro Functional Testing and Novel Variant Scoring via Protein Modeling Provide Insights Into Alkaline Phosphatase Activity in Hypophosphatasia
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AggScore: Prediction of aggregation-prone regions in proteins based on the distribution of surface patches
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