Free Energy Perturbation (FEP): Another technique in the drug discovery ...
Dec 5, 2019 · Add FEP in Flare to your drug discovery toolbox Cresset released an FEP module in Flare V3 the class-leading solution for structure-based design. Request an evaluation of Flare
The maximal and current accuracy of rigorous protein-ligand …
Oct 14, 2023 · Computational techniques can speed up the identification of hits and accelerate the development of candidate molecules for drug discovery. Among techniques for predicting …
Accelerating small-molecule drug discovery using free energy ...
FEP calculations focus laboratory testing on the most promising candidates, reducing the time, monetary resources, and materials needed for drug discovery; FEP calculations can reveal …
Progress in Free Energy Perturbation: Options for Evolving Fragments
Dec 1, 2021 · Alchemical free energy (AFE) methods can be classified based on the type of the calculations they rely on, among those we have: thermodynamic integration (TI) methods, …
Protein–Ligand Binding Free Energy Calculations with FEP+
Aug 9, 2019 · In practical covalent ligand drug discovery projects, during the stage to optimize the ligand properties by mutating the chemical groups far away from the warhead, the …
FEP Protocol Builder: Optimization of Free Energy Perturbation ...
Aug 18, 2023 · We demonstrate that FEP-PB can rapidly generate accurate FEP protocols for the previously challenging MCL1 system with limited human intervention. We also apply FEP-PB …
Free energy perturbation–based large-scale virtual screening for ...
The goal of this work is to develop an accurate and fast FEP-ABFE-based virtual screening approach for emergency drug discovery in the outbreak of a pandemic like COVID-19 through …
We then report results from a recent drug discovery project, in which several thousand FEP+ calculations were successfully deployed to simultaneously optimize potency, selectivity, and …
Stories from drug discovery: Dialing out off-target liabilities with ...
In this short, 10-minute video, Schrödinger Senior Principal Scientist, Dr. Jennifer Knight, demonstrates the ability of Protein Residue Mutation FEP+ to elucidate ligand binding …
Free energy calculations for drug design with FEP+
Computational methods can help drive forward drug discovery campaigns through prediction of binding affinities of small molecules to protein targets. Free energy perturbation techniques, …