2.5 Molinspiration based Molecular property and Bioactivity analysis
Molinspiration software was used to analyze molecular descriptors and bioactivity scores of the ligands and standard chemotherapeutic agents, namely, MiLog P, Total polar surface area (TPSA), molecular weight, number of atoms, number of rotatable bonds, number of hydrogen bond donors and acceptors. Bioactivity of the ligands was also checked by using Molinspiration which can analyze the activity score of GPCR ligands, kinase inhibitors, ion channel modulators, enzymes and nuclear receptors. Ligands were loaded in the Molinspiration software in SMILES format and the molecular descriptor as well as bioactivity analysis was conducted (Jarrahpour et al., 2012).