Tango

Lead optimization is one of the crucial steps in the drug discovery pipeline. After identifying lead molecule and obtaining its 2D geometry, understanding the best conformation it would attain in 3D still remains one of the most challenging steps in drug discovery. There have been multiple methods and algorithms that are directed towards achieving best conformation for the lead molecules. TANGO is conformation generation and optimization tool which uses semi-empirical energy calculations. The conformation generation is based on torsion angle rotation of the exocyclic bonds. The energy calculations are performed using MOPAC. The unique feature of this tool lies in the implementation of MPI for conformation generation and optimization. A well- defined architecture handling the input and output generation has been employed.