European Journal of Bioinformatics Volume 4, 2016, 6-12
Awantika Shrivastava, B.Kiran Kumar, K. Durga Prasad, A.K.S. Bhujanga Rao
The scaffold hopping is an important process in Computer Aided Drug Designing (CADD).
We have described an insilico methodology for selecting R groups through various receptor and ligand based approaches. This approach has been discussed in this article for PI3K scaffold of 4-thieno [3, 2-d] pyrimidin-4-ylmorpholine. The selected R groups were further ranked on the basis of interaction energy. The interaction energy results were further compared with IC50 values reported in literature.
The present studies will throw light on the selection of various R groups at Insilico level without synthesis and invitro studies at initial phase of drug designing. This approach will be helpful in resource optimization during drug discovery.
Key words: docking, PI3K