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).