Prime

A powerful and innovative solution for accurate protein structure prediction

Prime

Overview

Prime is a fully-integrated protein structure prediction solution that incorporates homology modeling and fold recognition into a single solution. Prime includes an intuitive step-by-step interface that takes users through the workflow of structure prediction by supplying helpful default settings for each stage of the process.

Webinars

Discover how Schrödinger technology is being used to solve real-world research challenges.

Homology modeling with the Schrödinger Biologics Suite

Antibody modeling with the Schrödinger Platform

Key Capabilities

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Refine experimental structures obtained through X-ray crystallography, NMR or Cryo-EM for accurate and detailed starting points for subsequent simulations
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Accurately predict protein structures from sequence to obtain a high-quality model when an experimental structure is not available 
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Predict and refine side chain positions to create a complete, all-atom protein mode. 
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Predict membrane permeability and conformations of macrocycles
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Rapidly calculate energetics system of interest using MM-GBSA
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Benefit from an intuitive step-by-step interface that takes users through the full workflow of structure prediction 
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Create backbone models for early structural investigations or functional annotation in cases of low- or no-sequence identity
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Rapidly scan thousands of protein mutations, with tight integration to FEP+ that allows for an accurate and thorough screening cascade for protein optimization.

Documentation & Tutorials

Get answers to common questions and learn best practices for using Schrödinger’s software.

Life Science Tutorial

Refining crystallographic protein-ligand structures using GlideXtal and Phenix/OPLS

Re-dock and refine ligand pose in a crystal structure with GlideXtal.

Life Science Tutorial

Re-scoring Docked Ligands with MM-GBSA

Optimize binding poses and re-score results of a small virtual screen.

Life Science Tutorial

Approximating Protein Flexibility without Molecular Dynamics

Soften potentials in Glide and run induced-fit docking for side chain conformational changes and loop refinement.

Life Science Tutorial

Disulfide Bond Engineering

Run cysteine scanning to identify residues that could be mutated to cysteine to improve thermal stability and facilitate crystallization.

Life Science Quick Reference Sheet

Protein Preparation Workflow

Life Science Tutorial

Drug Development with Macrocycles

Sampling, docking, and lead optimization of macrocycles.

Life Science Tutorial

Small Molecule Membrane Permeability

Predict the membrane permeability of a series of small molecules.

Life Science Tutorial

Covalent Docking for Virtual Screening and Pose Prediction

Dock a set of ligands that bind covalently to the receptor, using predefined or custom reaction chemistry.

Related Products

Learn more about the related computational technologies available to progress your research projects.

IFD-MD

Accurate ligand binding mode prediction for novel chemical matter, for on-targets and off-targets

FEP+

High-performance free energy calculations for drug discovery

Membrane Permeability

Physics-based solution for rapid and accurate prediction of passive membrane permeability

PrimeX

Comprehensive package for accurate protein crystal structure refinement

Publications

Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.

Life Science Webinar

生物制药设计 | BioLuminate

本培训我们将演示BioLuminate生物制药设计工作流程,其中包括

Life Science White Paper

CovDock

Life Science White Paper

Macrocycles

Life Science White Paper

The new solution to the induced fit docking problem: How IFD-MD rapidly and reliably predicts accurate ligand binding

Life Science White Paper

Introducing a new in silico workflow for efficient and automated macrocycle design

Life Science Webinar

Antibody Humanization Guided by Computational Modeling

Life Science Webinar

Enzymes by Design: Structure-based Methods for Modeling Enzymes

An overview of how the Schrödinger technology can be used to optimize enzymes using structure-based rational design.

Life Science Webinar

Enabling cryoEM structures for drug discovery with the Schrödinger Suite

In drug discovery, the relevance and value of protein structures is directly related to their ability to rationally optimize molecular properties.

Materials Science Publication

Evaluating the Binding Potential and Stability of Drug-like Compounds with the Monkeypox Virus VP39 Protein Using Molecular Dynamics Simulations and Free Energy Analysis

Life Science Publication

FEP augmentation as a means to solve data paucity problems for machine learning in chemical biology

Training & Resources

Online certification courses

Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.

Tutorials

Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.