Facilities of Computer Aided Drug Design

Developing new drugs is a very expensive and time consuming process. It is estimated that the attrition rate of drug candidates is up to 96% (Paul et al., 2010) and the average cost to develop a new drug reaches to 2.6 billion U.S. dollars in recent years (PhRMA, 2015). Drug discovery utilizes chemical biology and computational drug design approaches for the efficient identification and optimization of lead compounds. CADD methods have emerged as an effective tool for drug discoveries.

Chemical biology is mostly involved in the elucidation of the biological function of a target and the mechanism of action of a chemical modulator. On the other hand, computer-aided drug design makes use of the structural knowledge of either the target (structure-based) or known ligands with bioactivity (ligand-based) to facilitate the determination of promising candidate drugs.

At NSRT, we use various virtual screening techniques using softwares such as Discovery Studio, GROMACs, Amber to reduce the cost and time required for the discovery of a potent drug. We can also help our clients in in silico toxicity prediction by

Services of Computer Aided Drug Design

• Toxicity Prediction (In compliance with FDA and ICH M7 guidelines, based on OECD principles) - DEREK- Rule based, TOPKAT- Statistical QSAR based, Expert generated report, accepted by Regulatory authorities
• High Throughput Virtual Screening - LibDock
• Docking & Pharmacophore Analysis - CDock, GOLD
• Time Dependent Simulation Studies - GROMACs, Amber, NAMD
• SAR, QSAR Predictions - Bayesian, 3D, MLR, PLS, PCR
• ADMET studies- Discovery Studio
• Evolutionary Bioinformatics - Phylogenetic analysis, Genomics, Proteomics

Our reports are submitted to EDQM, Health Canada, CIS countries, US, Australia etc.