Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: Predicting protein–ligand binding free energies is a central aim of computational structure-based drug design (SBDD) — improved accuracy in binding free energy predictions could significantly reduce costs and accelerate project timelines in lead discovery and optimization. The recent development and validation of advanced free energy calculation methods represents a major step toward this goal. Accurately predicting the relative binding free energy changes of modifications to ligands is especially valuable in the field of fragment-based drug design, since fragment screens tend to deliver initial hits of low binding affinity that require multiple rounds of synthesis to gain the requisite potency for a project. In this study,  show that a free energy perturbation protocol, FEP+, which was previously validated on drug-like lead compounds, is suitable for the calculation of relative binding strengths of fragment-sized compounds as ll.  study several pharmaceutically relevant targets with a total of more...
['Thomas Steinbrecher', 'Markus K. Dahlgren', 'Daniel Cappel', 'Teng Lin', 'Lingle Wang', 'Goran Krilov', 'Robert Abel', 'Richard A. Friesner', 'Woody Sherman']
I am writing a research paper on a idea Accurate Binding Free Energy Predictions in Fragment Optimization.
[{"from": "human", "value": "I am writing a research paper on a idea Accurate Binding Free Energy Predictions in Fragment Optimization."}, {"from": "gpt", "value": "Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: Predicting protein\u2013ligand binding free energies is a central aim of computational structure-based drug design (SBDD) \u2014 improved accuracy in binding free energy predictions could significantly reduce costs and accelerate project timelines in lead discovery and optimization. The recent development and validation of advanced free energy calculation methods represents a major step toward this goal. Accurately predicting the relative binding free energy changes of modifications to ligands is especially valuable in the field of fragment-based drug design, since fragment screens tend to deliver initial hits of low binding affinity that require multiple rounds of synthesis to gain the requisite potency for a project. In this study,  show that a free energy perturbation protocol, FEP+, which was previously validated on drug-like lead compounds, is suitable for the calculation of relative binding strengths of fragment-sized compounds as ll.  study several pharmaceutically relevant targets with a total of more..."}]