Molecular Operating Environment (MOE) and Maestro (Schrodinger) are both all-in-one suites for in silico drug discovery and design. But which of them is more accurate and more commonly used in the scientific community?
Dear @Jameel,
Maestro is widely used and accepted among the Schrodinger Suite.
In India, almost 100% of labs which are having access to Schrodinger are using Maestro only.
If you feel any problem during any analysis using Maestro DM to me.
Many people will tend to favor the software that they are most accustomed to using. To answer questions about the relative accuracy of molecular modeling packages, if you have access to both MOE and Schrödinger, you could carry out tests yourself. If you do not have access to both of these software suites, you could search the literature to find published comparisons.
Either way, it is important to bear in mind that you would not find a single metric that would assess the overall accuracy of a comprehensive molecular modeling suite. Instead, you would need to examine specific aspects for which you can find reliable experimentally determined values.
For example, you could assess how well each program can predict properties such as pKa or dipole moment, or how well each program could perform ligand-protein docking to reproduce the pose found in high-quality X-ray crystallographic structures.
Other factors to consider include the feature set that would suit your needs, ease of use, customer support, extensibility of the platform, and cost.
In my own case, I currently prefer to use MOE as my general-purpose comprehensive molecular modeling platform. It has a clean and intuitive interface, 11 different force fields, and many built-in functions for modeling both small molecules and macromolecules. It also has SVL scripting and can serve as a front-end for a variety of other programs, such as ADF, AMBER, ChemDraw, Corina, GAMESS, Gaussian, GOLD, Mogul, MOPAC, NAMD, and Omega. As is the case with Schrödinger, MOE is cross-platform (Linux, Mac OS, and Windows).
Something I very much appreciate about MOE is that its various functions are not divided up into separate "modules" -- you get all of the features included for a set price, and with the site license that I share, there is essentially no limit on the number of instances of the program that you can have running at the same time or the number of CPUs or CPU cores that you can use.
Of course, the Schrödinger suite is also quite feature-rich and comes highly recommended. In the end, the choice often comes down to availability and personal preference.
It all boils down to you or the research group you find yourself in.
If you are privileged to have access to both software, you will realize that there are certain tasks that would be best done using one of the two.
However, the cost of the software (all packages inclusive) play an important aspect too.
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