ASCLEPIOS KNIME NODES
High Throughput Molecular Dynamic Screening
facilitating high throughput molecular dynamics
The Enalos Asclepios KNIME nodes are a powerful toolkit to fully automate standard and well-established computational chemistry procedures and methods, making it an ideal option for the small molecule drug design research field.
The Asclepios KNIME Nodes offer optimal performance by combining several computational programs and functionalities:
- Ligand energy optimisation
- Ligand and protein preparation for molecular docking
- Molecular docking calculations
- System setup automation procedure for MDs
- Energetic analysis of the binding affinity with:
- Generalised Born Surface Area (MM-GBSA)
- Poisson-Boltzmann Surface Area (MM-PBSA)
- Absolute binding affinity calculations
The Enalos Asclepios KNIME nodes automate the preparation of any ligand-protein system and perform MD calculations requiring minimal user effort.
Perform powerful and robust MD calculations with unprecedented speed and easiness. Ιdentify structural and energetic properties of the complexes that may further elucidate the mode of action of the interested compounds.
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