hERG ligands files and experimental data

Overview

All the different dataset 3D structures are in the sdf file. The experimental pIC50 values for each dataset are in the excel file. The pIC50 values were converted to delta G values as well. The experiment binding affinity (delta G) files is in the exp folder in the similar order of ligand arranged in the each sdf file.

Link to Paper	Goel et al. hERG Blockade Prediction by Combining Site Identification by Ligand Competitive Saturation (SILCS) and Physicochemical Properties. J. Comp. Aided Mol. Design (Under review)
Link to Other Stuff

Data Overview

Explain where the data came from and it's specific path so it's easy to find. Also not any nomenclature you need to clarify to any user using the data to reduce confusion.

Data	File Format	Entries #	Directory Path
Ligands	SDF	9
Binding Affinities	Dat	9
Raw Data	Excel	100

Data Collection

• SDF the sdf files were abstracted from where
• DAT which software was the dat files produced.

Authors

• First Author Himanshu Goel
• Second Author [Wenbo Yu]
• Corresponding Author Alex MacKerell

Citation

1. Put Your Bibliography here

Licensing