IFD-MD
Accurate ligand binding mode prediction for novel chemical matter, for on-targets and off-targets
Accurate ligand binding mode prediction for novel chemical matter, for on-targets and off-targets
IFD-MD is a powerful GPU-accelerated solution for predicting receptor-ligand binding poses at an accuracy approaching experimental methods, but at a reduced cost and faster turnaround. Using IFD-MD in combination with FEP+ for model validation allows a full in silico method for deploying high precision structure-based drug discovery starting from homology models, AlphaFold structures, or experimental structures bound to unrelated chemical matter.
Learn how Schrödinger’s digital chemistry platform facilitates efficient multi-parameter optimization of selectivity, cell potency, and toxicity at scale.
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State-of-the-art, structure-based method for assessing the energetics of water solvating ligand binding sites for ligand optimization
High-performance molecular dynamics (MD) engine providing high scalability, throughput, and scientific accuracy
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