Shrodinger software

Along with single computer licenses, there are also options for server-based licenses that can be shared across research groups, site-wide licenses for use by an entire institution, and some countries have national licenses. Fill out the Request Sales Quote form if you'd like more information. Fill out the Request Trial form if you'd like more information. I highly appreciate the intuitive interface and the common graphical interface for a variety of different programs from all fields of computational chemistry.

Maestro not only allows very easy access to state-of-the-art tools which are necessary for computational drug design support, but the Python API also enables scripting and testing methods for large datasets. I really appreciate the fact that there is a very strong team of scientists that are constantly working towards improving the software, implementing the latest methods available for docking, scoring, chemoinformatics, etc.

The integration of several required steps of a pipeline on one platform allows for faster and less error-prone execution of projects. In the last year, we carried out docking predictions of protein-ligand inhibitors and I was pleased to see that our predictions have been confirmed experimentally. Moreover, I find that the user-friendly interface makes it very easy, even for students without any experience, to carry out significant amounts of work in a reasonably short amount of time.

The user-friendly interface allows students to quickly draw complex molecules and simulate chemical reactions. This provides another dimension for helping students understand complex concepts and is a perfect complement to what they learn in traditional laboratory work. This can be incorporated as a stand-alone workshop or as part of a longer course segment. Desmond's combined speed and accuracy make possible long time scale molecular dynamics simulations, allowing users to examine events of great biological and pharmaceutical importance.

Seamlessly integrated with Maestro, Desmond provides comprehensive setup, simulation, and analysis tools. Epik - Rapid and robust pKa predictions. Combining the proven reliability of Hammett and Taft methods with powerful tautomerization tools, Epik is the program of choice for accurate enumeration of ligand protonation states in biological conditions.

Supplied with an aligned training set of active and inactive compounds, Field-Based QSAR predicts drug activity on the basis of either force fields or Gaussian fields that describe ligand chemistry. Glide - A complete solution for ligand-receptor docking. Glide offers the full spectrum of speed and accuracy from high-throughput virtual screening of millions of compounds to extremely accurate binding mode predictions, providing consistently high enrichment at every level.

Glide XP Visualizer — a tool for viewing Glide descriptors. Glide offers the full range of speed vs. The size of the dataset that needs to be studied at each level of accuracy is approximately an order of magnitude smaller than that of the previous, faster step. XP provides the most accurately docked poses and the highest level of enrichment. The XP Visualizer is in Glide. Induced Fit - A novel method for fast and accurate prediction of ligand induced conformational changes in receptor active sites.

The active site geometry of a protein complex depends heavily upon conformational changes induced by the bound ligand. However, resolving the crystallographic structure of a protein-ligand complex requires a substantial investment of time, and is frequently infeasible or impossible. Jaguar - Rapid ab initio electronic structure package. Jaguar is a high-performance ab initio package for both gas and solution phase simulations, with particular strength in treating metal containing systems, making it the most practical quantum mechanical tool for solving real-world problems.

Using the popular open-source KNIME interface, researchers can easily assemble individual "nodes" into a complete workflow — from structure preparation and selection to a validated predictive model. LigPrep - Versatile generation of accurate 3D molecular models.

LigPrep goes far beyond simple 2D to 3D structure conversions by including tautomeric, stereochemical, and ionization variations, as well as energy minimization and flexible filters to generate fully customized ligand libraries for further computational analyses.

MacroModel - Versatile, full-featured program for molecular modeling. MacroModel combines leading force fields, accurate effective solvation models, and advanced conformational searching methods to provide the most complete molecular modeling package suitable for a wide array of research. Maestro 11 - The completely reimagined all-purpose molecular modeling environment. Membrane Permeability - Physics-based, accurate predictions of passive membrane permeability.

With this tool you can calculate heats of formation, optimized geometries, force constants, and a selection of properties as indicated below. Then try running the Schrodinger software. MS Maestro — A specialized interface to enable efficient and systematic exploration of chemical design space for key technology applications including optoelectronics and reactive systems.

OPLS3e - A revolutionary advance in modern force fields. OPLS3 is the culmination of a significant, large-scale effort to create the most accurate force field with the most comprehensive coverage of chemical space.

For a given atom of a molecule to be a significant site of metabolism by a P enzyme, it must have some degree of reactivity in the absence of the enzyme and also be accessible to the reactive heme iron center. To address both of these requirements, the P Site of Metabolism workflow combines induced-fit docking IFD for the determination of accessibility to the reactive center with a rule-based approach to intrinsic reactivity.

Note: password required to link in this description. Phase - An easy-to-use pharmacophore modeling solution for ligand- and structure-based drug design. Phase is a complete, user-friendly pharmacophore modeling solution designed to maximize performance in virtual screening and lead optimization.

Fast, accurate, and easy-to-use, Phase includes a novel, scientifically validated common pharmacophore perception algorithm. MilliporeSigma's " Aldrich Market S elect" that contains commercially available compounds to use with Phase is also available to Stanford users. PIPER is a state-of-the-art protein-protein docking program based on a multi-staged approach and advanced numerical methods that reliably generates accurate structures of protein-protein complexes.

Prime - A powerful and innovative package for accurate protein structure predictions. Prime is a fully-integrated protein structure prediction program. It provides an easy-to-use interface that takes a novice user intuitively from sequence to alignment to refined structure.

More than a molecular modeling environment Successful digital drug discovery teams demand an ecosystem versatile enough to incorporate disparate data and allow users across an organization to access information. Make better quality molecules in less time Maestro is a critical component of the transformative drug discovery platform used to optimize the design-make-test-analyze cycle that leads to better quality compounds faster.

Leverage tractable physics-based workflows amplified by machine learning Maestro is a streamlined portal for structural visualization and access to cutting-edge predictive computational modeling and machine-learning workflows for small molecule drug discovery.

Hit Discovery. Lead Optimization. Our Community 0 1, 13, Access cutting-edge molecular modeling solutions within an intuitive interface for advanced molecular insights Request a demo. Empower your team to think bigger and do more Access Comprehensive Molecular Modeling Connect to a wide diversity of industry-leading computational tools through a single intuitive visualization interface.

Supercharge discovery with a comprehensive platform Visualize Structures Model and interpret molecular interactions that aid in molecular design. Evaluate Structures Rapidly Reveal structural insights interactively through linked workspace and analysis panels by simply selecting atoms.

Employ Intuitive Computational Workflows Benefit from approachable workflows that are easily searchable and anticipate next steps in common workflows. Access Virtually with Cloud-based Solutions Make Maestro accessible to teams in a virtual environment accessed from anywhere.

Empowering users with customer-centric support Training resources designed for novice and experts users Vast educational materials and training courses to make you the expert. Expert technical and scientific support included Self-help, email, and face-to-face from industry-leading scientific and technical support.

Cross-platform support for Linux, Windows, Mac, and cloud-based solutions Designed to work within your compute environment.