PLAS-5k
Binding affinity and other interaction energy components like Electrostatic, van der Waals,
Polar and Non-polar solvation energies are included.
All the data were derived using Molecular Dynamics Simulation.
PLAS
How to access the Database
PLAS-5k Database
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Advantages of the PLAS-5k Dataset
- One of the first database with 5000 protein-ligand complexes generated using Molecular Dynamics simulation.
- It also consists of energy components like van der Waals, Electrostatic, Polar, Non-polar solvational energy.
- Our results showed good statistical correlation with the experimental results.
- We were approximately able to find the binding affinity of the protein-ligand complexes for which the experimental values were unknown, thereby supplementing the existing dataset.
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