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Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions
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AutoDesigner, a De Novo Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of D-Amino Acid Oxidase Inhibitors
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Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models
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A Descriptor Set for Quantitative Structure-Property Relationship Prediction in Biologics
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- Apr 29, 2022
Intense bitterness of molecules: Machine learning for expediting drug discovery
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OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space
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- Apr 12, 2021
Potency-Enhancing Mutations of Gating Modifier Toxins for the Voltage-Gated Sodium Channel NaV1.7 Can Be Predicted Using Accurate Free-Energy Calculations
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- Mar 31, 2021
Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding
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