About

The link from our institution datafoundation webserver, where the different variations of PLAS-20K PLCs have been provided (https://datafoundation.iiit.ac.in/dataset-versions/6f6c118b-d4f3-4877-9738-500674094e45). A registration and signing up in the webserver is required for data accessibility and downloading.

The initial coordinates of protein ligand complexes (PLCs), before undertaking the simulations, along with average binding affinity data and its components are provided in variation1.

The trajectories of each PLCs, including two water molecules in its active site pocket included in MMPBSA calculation (in all the frames for all the runs, as well as the binding affinity time series data), are provided in variation2.

Advantages of the PLAS-20k Dataset

One of the first database with 20000 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.

IIIT HYDERABAD :->www.iiit.ac.in

ihub-data:->https://ihub-data.iiit.ac.in

PLAS-20K DATASET

Advantages of the PLAS-20k Dataset

One of the first database with 20000 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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