Computer-Aided Drug Discovery
- Comparative modelling of protein (If structure not available)
- Validation of 3D protein structure
- Sequence to Structure alignment & structure to structure alignment
- Functional analysis of nonsynonymous SNPs (nsSNPs)
- Active site/ pocket identification
- ADMET and drug-likeness predictions
For further enquiries, please contact us
- Singh SK, Reddy SM. Homology modelling, docking, ADMET studies and prediction of deleterious nonsynonymous single nucleotide polymorphisms (nsSNPs) of thiamin phosphate synthase: a potential drug target in Plasmodium falciparum. Indian J Pharm Sci (In press).
- Singh SK, Reddy SM. Computational prediction of the effects of non-synonymous single nucleotide polymorphisms in the GPI-anchor transamidase of Plasmodium falciparum. Comput Biol Chem (Under revision).
- Prajapat M, Sarma P, Shekhar N, Kaur H, Singh S, Kumar S, Kaur H, Mahendiratta S, Sharma AR, Kaur S, Mahalmani VM, Medhi B. In silico docking and comparative ADMET profile of different glycogen synthase kinase 3 beta inhibitors as the potential leads for the development of anti‐Alzheimer drug therapy. J Adv Pharm Technol Res (In press).
- Prajapat M, Shekhar N, Sarma P, Avti P, Singh S, Kaur H, Bhattacharyya A, Kumar S, Sharma S, Prakash A, Medhi B. Virtual screening and molecular dynamics study of approved drugs as inhibitors of spike protein S1 domain and ACE2 interaction in SARS-CoV-2. J Mol Graph Model 2020.
- Sarma P, Shekhar N, Prajapat M, Avti P, Kaur H, Kumar S, Singh S, Prakash A, Medhi B. In-silico homology assisted identification of inhibitor of RNA binding against 2019-nCoV N-protein (N terminal domain). Journal of Biomolecular Structure and Dynamics. 2020