Replication Data for \"Computational design of drugs for Epilepsy using a novel guided evolutionary algorithm for enhanced Blood Brain Barrier permeability\"

Data set related to a preprint in Chemarxiv. The uploaded files are the ligands generated by the structure based drug design programs AutoGrow4 and STGrow4 described in doi:10.26434/chemrxiv-2024-bfgk0 File AutoGrow4.csv contains the SMILES representations of ligands generated with AutoGrow4 STGrow4*.csv files contain the SMILES representations of ligands generated with STGrow4 STGrow4W2dot0.csv : data for STGrow4 with W=2.0 STGrow4W1dot0.csv : data for STGrow4 with W=1.0 STGrow4W1dot5.csv : data for STGrow4 with W=1.5 The column labeled Docknrg is the value of the AutoDock Vina score The column labeled LogBB is the value of STlogBB The columns labeled col2,col3,col4 and Fnum are internal descriptors for tracking the origin of the ligand For AutoGrow4.csv : Score = AutoDock Vina score For the STGrow* files : Score = AutoDock Vina score - STlogBB File STGrow4sel.csv contains SWISS_ADME data for selected ligands generated with STGrow4 Select values: AutoDock Vina Score <= 9.0; STlogBB > 0.3