SilcsBio - Version SSFEP - Single Step Free Energy Perturbation Software
Single Step Free Energy Perturbation allows free energy calculations 1,000 times faster than with standard FEP. Evaluate thousands of ligand modifications per hour without compromising predictability.
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SINGLE STEP FEP
Evaluate Thousands of Ligands per Hour with Single Step FEP!
Rapid calculations by Single Step Free Energy Perturbation minimize lead optimization times in drug discovery.
Free Energy Perturbation (FEP) is the standard approach to calculate relative free energies, but it is often impractical due to its large computational burden. Single Step Free Energy Perturbation (SSFEP) provides an alternative that is 1,000-fold faster than standard FEP, while maintaining comparable accuracy in predicting whether modified ligands bind the target protein better or worse than the parent ligand. After a conditioning step involving the target and ligand, SSFEP uses an automated ligand scanning approach to calculate relative free energies for thousands of ligand transformations per hour.
SSFEP CAN BE USED WITH DIVERSE PROTEIN TARGETS
Single Step FEP methodology can be employed during lead optimization in any structure-based drug discovery project. It ihas been validated across diverse gene family targets including but not limited to traditional targets like Kinases, Proteases, and Nuclear Hormone Receptors and novel epigenetic targets like Methyl Transferases and Bromodomains.
A graphical user interface faciliatates selection of parent ligand R-sites to be modified and provides a library of modifications.
Evaluating a range of modifications at various ligand R-sites reveals which R-sites are best suited to modification. This information provides focus in downstream ligand optimization efforts.
BEST FOR
Small functional group changes like -H to -Cl, -OH, -CH3, etc.
QUICK SET-UP
Target conditioning step requires only 30 minutes of set-up time & 3 hours of computer time (on 12 cores + 1 GPU node).
FAST
SSFEP evaluates 1000 ligand modifications per hour.
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