SCHRODINGER SOFTWARE SUITE
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Introduction Schrödinger software suite is a drug design software using both ligand and structure-based methods. Schrödinger provides accurate, reliable, and high performance computational technology to solve real-world problems in life science research. It provides superior solutions and services for the design, selection, and optimization of novel drug candidates. Schrödinger's predictive models will enable drug discovery scientists to assess properties of chemical compounds early in the discovery process and to select drug candidates that have optimal profiles. The predictive power of Schrödinger's software allows scientists to accelerate their research and development activities, reduce research costs, and make novel discoveries that might not be possible with other computational or experimental approaches. Maestro is a powerful, all-purpose molecular modeling environment. Maestro is the unified interface for all Schrödinger software products. Supplier : Schrodinger L.L.C., USA Following software products of Schrödinger are installed at SERC :
License
Availability This software is available on all Linux and SGI-Irix machines housed in the computational bays at SERC. Procedure to use Schrodinger Software Suite Environmental setup required SH and KSH - Shells:
CSH and TCSH - Shells:
How to launch Maestro? Execute the following command:
Software documentation:
Report Problems to: If you encounter any problem in using this software please report to us at the following email address helpdesk@serc.iisc.ernet.in or contact System Administrators in 109 (SERC) for SGI-Irix machines and 109(SERC) for Linux machines.
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One can compare ligand scores with those of other
test ligands or compare ligand geometrics with those
of a reference ligand. Additionally one can use
Glide to generate one or more plausible binding
modes for a newly designed ligand. Once favaourable
structures and/or bonding conformations are located
with Glide one may use Liaison to obtain binding
energies for ligand-receptor pairs. 
is designed to predict ligand binding
energies. Ligands for which binding energies are known are used to
calculate the Liaison SVD-fitted parameters-alpha,
beta, and gamma. These parameters are subsequently
used to predict binding energies for other ligands
with the same receptor.
/Molecular
Mechanics program to
study geometries and energies of structures not
parameterized for use with molecular mechanics,
such as those that contain metals or transition
states. Qsite is uniquely equipped to perform QM/MM
calculations because it combines the superior speed
and power of Jaguar. 
all Schrödinger's products.
FirstDiscover (Glide, Impact, Liaison and Qsite)
Jaguar, MacroModel etc. It contains tools for building,
displaying, and manipulating chemical structures,
for organizing, loading and storing these structures
and associated data and for setting up, monitoring,
and visualizing the results of calculations on these
structures. 
speed of ab initio calculations in order to accelerate
basic and applied research projects and to enable
calculations at a higher level of theory. Jaguar's
speed and power make it possible to study larger systems
than ever before, or to study many more systems than
previously possible, within a reasonable time frame.
conformational analysis, molecular dynamics, and free
energy calculations, is the most trusted name in molecular
mechanics. MarcModel is especially well suited for
general-purpose molecular mechanics for small and
medium-sized organic molecules in both gas and solution
phases. Further, MarcModel has powerful utilities
for exploring proteins and protein-ligand complexes.