Experimental data and setup files for the paper "Scaffold-Hopping And Optimization Of Small Molecule Soluble Adenyl Cyclase Inhibitors Led By Free-Energy Perturbation"
Protein structure for FEP: sAC_Protein_FEP_Validation.pdb
Ligand structures for FEP: sAC_Ligands_FEP_Validation_Ligands.mol2
Experimental data: sAC_pIC50_FEP_Validation_Data.csv
Contact: David Huggins [email protected]