Effect of Protein-Polarized Ligand Charges on Relative Protein Ligand Binding Affinities
Author:
Affiliation:
1. InterX LTD (a Subsidiary of NeoTX Therapeutics Ltd), 2 Pekeris Street, Rehovot 7670202, Israel
Funder
NeoTX Therapeutics Ltd.
Publisher
American Chemical Society (ACS)
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01337
Reference49 articles.
1. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field
2. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations
3. Fast, Accurate, and Reliable Protocols for Routine Calculations of Protein–Ligand Binding Affinities in Drug Design Projects Using AMBER GPU-TI with ff14SB/GAFF
4. Large scale relative protein ligand binding affinities using non-equilibrium alchemy
5. Using AMBER18 for Relative Free Energy Calculations
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