Applications of Schrödinger Software

Schrödinger software suite has a large number of applications for various modeling, analysis and computational tasks. Typically, the program runs on your local computer, and there are installers for OS X, Linux, and Windows. In addition to running locally, all, if not all, programs can also be run on a cluster using the job submission utility in the suite. The Schrödinger Small Molecule Drug Discovery Suite is a collection of software for chemical and biochemical applications. It provides a variety of tools that facilitate the study of the structure, reactivity and properties of chemical systems. Researchers can use this software set for target preparation, ligand preparation, workflow automation, as well as compound sequencing and virtual modeling. The Schrödinger-based software platform enables our collaborators to discover high-quality novel molecules faster, at lower cost, and we believe have a higher probability of success compared to traditional methods. We also use this platform for our internal drug discovery program.

Our Services Based on Schrödinger Software

The Schrödinger platform combines predictive physics-based approaches with machine learning techniques to accelerate drug discovery. Our iterative process is designed to speed up the evaluation and optimization of chemicals in silico before synthesis and analysis.

Schrödinger Software Applications

Drug Discovery
  • Faster lead discovery
  • Accurate property prediction
  • Large-scale molecule exploration
  • Large-scale molecule evaluation
  • Integrated data management and visualization

Schrödinger Software Applications 2

Quantum Chemistry

Schrödinger Software Applications 3

Binding Site & Structure Analysis
  • Identify binding pockets
  • Perform hydration site analysis
  • Discover cryptic binding sites
  • Automate antibody modeling
  • Engineer and design proteins
  • Evaluate structures rapidly

Schrödinger Software Applications 4

Hit Identification & Virtual Screening
  • Perform ligand preparation
  • Screen prepared compound libraries
  • Predict pKa using a knowledge-based system
  • Predict pKa using quantum mechanics

Schrödinger Software Applications 5

Structure Enablement

Schrödinger Software Applications 6

Hit Discovery

Schrödinger Software Applications 7

Property Predictions

Schrödinger Software Applications 8

Lead Optimization
  • Interactive design and enumeration
  • Hit-to-lead library design
  • Lead optimization library design

Ker Features of Schrödinger

  • Make developable biomolecules with well-optimized properties
  • Leverage tractable physics-based workflows
  • Follow easy to use workflows for a broad range of modalities
  • Access comprehensive molecular modeling
  • Adopt an intuitive computational workflow

Our Capabilities

Our platform enables faster discovery of high-quality novel molecules at a lower cost, and we believe there is a higher probability of success compared to traditional methods. The drug discovery workflow enables teams to identify better drug candidates faster by digitally transforming the entire system by delivering fully validated world-class computing solutions in a centralized platform.

Related Links

Schrödinger Docking Tutorial

* For Research Use Only.