Small Molecule Discovery Laboratory

Chemistry Lab

Laboratory is equipped with all required chemistry apparatus, glassware, etc. for general synthesis of novel drug candidates. Here is the listing of some special instruments in addition to the general laboratory assembly:

• Teledyne Isco Combiflash Rf 200 Automated Flash Chromatography System

• Interchim PuriFlash 4250-250 Automated Flash Chromatography&Prep System

• Biotage Initiator+ Microwave Synthesizer

• Radleys Parallel Reaction Stations

Liquid Chromatography/Mass Spectrometry (LC/MS)

The MS laboratory has two state-of-the art instruments:

• Waters LCT Premier XE Mass Spectrometer (high sensitivity orthogonal acceleration Time-of-Flight instrument), coupled to an AQUITY Ultra Performance Liquid Chromatography (UPLC) system (Waters Corporation, Milford, MA, USA)

• Agillent 6500 Series Accurate-Mass Quadrupole Time-of-Flight (Q-TOF) LC/MS

The laboratory is open-access self-supporting instrument laboratory and is located at fourth floor (Lab 422) of the Pharmacy Main Building. The laboratory provides a wide variety of mass spectral services to the University, the research community and commercial partners on a recharge basis.

In the laboratory, we offer training services to users including basic UPLC operation and gradient development, assay development for compound optimization and separation methods for qualitative and quantitative assays, high resolution accurate mass measurements of small molecules, extraction protocol development for quantitative assays and recovery assays, calibration curve development for absolute quantification.

Molecular Modelling & Pharmacoinformatics Laboratory

Molecular modeling laboratory is aimed to point and answer the needs in computer aided drug design studies in our drug discovery R&D projects.

In our laboratory we have an HPC Cluster called as “Chimera” located in a 7/24 fresh cooling environment. Chimera has 144 CPU cores and 7 GPGPUs and 14TB of disk space located in 2x Dell Precision R730 Rack Servers and 1x Dell Precision T7600 Tower Workstation (used both for visualization and computation)

We are mostly using the tools given below:

Schrödinger Small-Molecule Drug Discovery Suite, MOE, VMD, PyMOL, GROMACS, NAMD, Blast, BioPython, RDKit, Babel, Cytoscape, AutoDock4, Vina, and Evias Cloud

Our molecular modeling facility has been granted with a free GPU by Nvidia, USA.