Determine the maximum correlation coefficient (R2) between
experimental activities and computationally predicted binding energies of congeneric ligands in cross-docking results. For this, select the option that analyzes the results based on the docking software you used.
Please use only letters, numbers, hyphens (-), and underscores (_). Except for experimental activity units and computational energies.
Complete all the parameters and upload the file Excel. Email and experimental activity units with computational energies are optional.
Description
Input file:
Excel
It contains for each ligand its normalized experimental activity, together with the computationally obtained binding energy and in which protein conformation it was measured.
Output files:
CSV
Contains the protein conformation where the computational energy that best fits the experimental activity was found for each ligand.
Please use only letters, numbers, hyphens (-), and underscores (_). Except for experimental activity units and computational energies.
Complete all the parameters and upload the file ZIP. Email and experimental activity units with computational energies are optional.
Description
Input file:
ZIP
Provides the normalized experimental activity of each ligand in CSV format, accompanied by the binding poses in PDBQT and the protein conformations used for docking in PDB.
Output files:
CSV-PDB
Contains the protein conformation where the computational energy that best fits the experimental activity was found for each ligand. Additionally, the protein conformation(s) and the binding pose per ligand are in PDB format.
Please use only letters, numbers, hyphens (-), and underscores (_). Except for experimental activity units and computational energies.
Complete all the parameters and upload the ZIP file with your proteins in PDB and ligand poses in SDF or MOL. Email, experimental activity units and computational energies are optional. Also optional is the "Exp Activity Internal Name" provided you attach the CSV file with the activity values for each ligand. For more details, choose one of our examples in "Load example" and review its content.
Description
Input file:
Excel
Provides the normalized experimental activity of each ligand in CSV format, accompanied by the binding poses in SDF/MOL and the protein conformations used for docking in PDB.
Output files:
CSV-PDB
Contains the protein conformation where the computational energy that best fits the experimental activity was found for each ligand. Additionally, the protein conformations and binding poses for each ligand are provided in SDF/MOL and PDB formats.