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Computational Chemistry

Computational Chemistry

Maximize your impact on discovery programs with the industry-leading molecular modeling platform

As drug discovery increasingly shifts from computer-aided to computer-driven, computational chemists are in the position to have a larger impact than ever before. With Schrodinger’s platform for molecular design and discovery, you can access cutting-edge physics-based molecular modeling tools and machine learning technologies from a single modeling environment. Benefit from validated workflows with proven impact to drive your projects forward.


Integrated solution for molecular design and discovery

Streamline your work with diverse, powerful technologies in a single modeling environment

  • Access physics-based molecular simulation, machine learning capabilities, and advanced visualization through a single intuitive interface
  • Leverage workflows for diverse drug modalities – from small molecules and macrocycles to polypeptides, antibodies, enzymes, and targeted protein degraders
> Maestro

Amplify the impact of molecular modeling across project teams using a centralized collaboration platform

  • Empower medicinal chemists by deploying validated models for easy push-button access and results
  • Outsource routine tasks, enabling you to spend more of your time solving challenging modeling problems
  • Build rich dashboards capable of analyzing whole project data or individual molecules with customized views and drill-down dashboards
> LiveDesign

Advantages of the Schrödinger platform for computational chemists

Decades of innovation at your fingertips

Benefit from technology backed by 30+ years of scientific R&D and validated by thousands of customers across industries, with constant software improvement according to user feedback.

Speed, accuracy, and performance with GPU acceleration

Ensure you can deliver results and meet project timelines — with accelerated GPU-performance delivering speed, accuracy, and functionality.

Digital assays approaching experimental accuracy

Confidently pursue novel chemistry and prioritize compounds for synthesis using highly accurate, physics-based free energy calculations.

Flexible workflow automation capabilities

Leverage Schrödinger’s Python API to automate modeling capabilities using a universal scripting language.

Supported by a team of experts

Work with Schrödinger’s team of experts to access dedicated technical and scientific support and personalized training.

Large collection of resources for online learning 

Access vast online education resources, such as tutorials and online courses — facilitating rapid upskilling of your team, including experimentalists who are new to computational chemistry.

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You’re in good company

“A platform that fosters a ‘predict-first’ mindset and enables the full project team to collaborate on a crowdsourced design is key to drive decisions about the next best molecules to make. In Schrödinger’s LiveDesign we could consolidate best-of-breed scientific capabilities in a single interface, so that chemists can run standard modeling workflows in just a few clicks.”

Miriam Lopez-Ramos

Computational Chemistry Group Leader, Galapagos
Miriam Lopez-Ramos - Computational Chemistry Group Leader, Galapagos
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Software and services to meet your organizational needs

Software Platform

Deploy digital drug discovery workflows using a comprehensive and user-friendly platform for molecular modeling, design, and collaboration.

Research Services

Leverage Schrödinger’s computational expertise and technology at scale to advance your projects through key stages in the drug discovery process.

Support & Training

Access expert support, educational materials, and training resources designed for both novice and experienced users.