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Product List

BioLuminate®

Providing a comprehensive modeling solution for biologics

BioLuminate<font size=1><sup>®</sup></font>

BioLuminate is a brand-new, intuitive user interface that is specifically designed for examining biologics and protein systems with seamless access to superior scientific modeling algorithms.

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Canvas

A comprehensive cheminformatics computing environment

Canvas

Canvas is a powerful suite of cheminformatics tools built on innovative technologies that achieve unmatched performance and versatility. Canvas offers solutions to a wide range of problems faced by researchers with all levels of modeling expertise.

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CombiGlide

Combinatorial technology and core hopping for lead discovery and optimization

CombiGlide

CombiGlide combines accurate ligand-receptor scoring, clever combinatorial docking algorithms, and highly efficient core-hopping technology to design focused libraries and identify new scaffolds. These technologies greatly facilitate lead discovery and optimization efforts.

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ConfGen

Accurate and efficient bioactive conformational searching for computer-aided drug design

ConfGen

Reproducing bioactive ligand geometries in minimally sized conformer sets, accurate results from high-performance ConfGen calculations save time and effort in downstream applications.

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Core Hopping

Comprehensive ligand- and receptor-based scaffold exploration for lead optimization

Core Hopping

In addition to more conventional ligand-based methods, Core Hopping offers receptor-based scaffold hopping, exploiting information about the active site and known binding poses to guide the search for novel cores.

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CovDock

An all-in-one workflow for accurate pose prediction and scoring of covalently bound ligands

CovDock

Combining the power and accuracy of Glide with the advanced protein refinement capabilities of Prime, CovDock provides an all-in-one workflow for accurate prediction and scoring of covalently bound ligands.

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Desmond

High-performance molecular dynamics simulations for biomolecular systems

Desmond

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.

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e-Pharmacophores

Energetically optimized structure-based pharmacophores for use in rapid in silico screening

e-Pharmacophores

A novel approach for generating structure-based pharmacophores that unites the speed of pharmacophore screening with the energetic binding terms from Glide XP.

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Epik

Rapid and robust pKa predictions

Epik

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.

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Field-Based QSAR

Discover and optimize new lead compounds using quantitative predictions of binding-site chemistry

Field-Based QSAR

Field-Based QSAR opens up new possibilities in ligand-based drug discovery projects. 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.

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Glide

A complete solution for ligand-receptor docking

Glide

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.

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Induced Fit

A novel method for fast and accurate prediction of ligand induced conformational changes in receptor active sites

Induced Fit

Schrödinger's innovative method for modeling the conformational changes induced by ligand binding. By merging the predictive power of Prime with the docking and scoring capabilities of Glide, Induced Fit is able to predict active site geometries with remarkable success.

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Jaguar

Rapid ab initio electronic structure package

Jaguar

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 chemical problems.

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KNIME Extensions

A modular, highly configurable framework for easy workflow automation and data analysis

KNIME Extensions

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. Expediting a wide variety of common tasks, Schrödinger KNIME Extensions are an indispensable tool for modeling and cheminformatics.

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LigPrep

Versatile generation of accurate 3D molecular models

LigPrep

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 that are optimized for further computational analyses.

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LiveDesign

The next-generation platform for collaborative drug design

LiveDesign

LiveDesign keeps up with your entire project team in real time, allowing every idea to be captured, analyzed, and prioritized, leading to a fuller exploration of chemical space.

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MacroModel

Versatile, full-featured program for molecular modeling

MacroModel

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.

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Maestro

A powerful, all-purpose molecular modeling environment

Maestro

Maestro is the unified interface for all Schrödinger software. Impressive rendering capabilities, a powerful selection of analysis tools, and an easy-to-use design combine to make Maestro a versatile modeling environment for all researchers.

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Maestro Elements

A streamlined version of the Maestro interface with integrated computational analyses designed for medicinal chemists

Maestro Elements

Maestro Elements was developed to facilitate communication and collaboration between modelers and chemists. Maestro Elements is fully compatible with Maestro, but is designed for medicinal chemists who need something that just “works.”

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Phase

A high-performance program for ligand-based drug design

Phase

Phase is a complete package of pharmacophore modeling tools that offers scientists an unparalleled level of control at each step. Fast, accurate, and highly configurable, Phase is a powerful tool for hit generation and lead hopping.

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PIPER

A state of the art protein-protein docking program

PIPER

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.

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Prime

A powerful and innovative package for accurate protein structure predictions

Prime

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. Prime also provides expert users complete control over calculational settings to maximize accuracy of predictions. Prime is a powerful and complete tool for generating accurate receptor models for structure-based drug design.

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PrimeX

A comprehensive package for accurate protein crystal structure refinement

PrimeX

PrimeX uses the OPLS-AA force field along with state-of-the-art technologies to refine protein crystal structures for computational drug discovery.

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Protein Preparation Wizard

An easy-to-use tool for correcting common structural problems and creating reliable, all-atom protein models

Protein Preparation Wizard

Protein Preparation Wizard is designed to help researchers ensure structural correctness at the outset of a project, equipping them with a high-confidence structure ideal for use with a wide variety of modeling applications.

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QikProp

Rapid ADME predictions of drug candidates

QikProp

QikProp efficiently evaluates pharmaceutically relevant properties for over half a million compounds per hour, making it an indispensable lead generation and lead optimization tool.

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QM-Polarized Ligand Docking

A novel research solution that combines the power of Glide with the accuracy of QSite

QM-Polarized Ligand Docking

The first such algorithm of its kind, QM-Polarized Ligand Docking uses ab initio methodology to calculate ligand charges within the protein environment. Innovative and practical, QM-Polarized Ligand Docking offers substantially enhanced accuracy over pure MM docking algorithms.

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QSite

A high-performance QM/MM program

QSite

QSite applies quantum mechanics to the reactive center of a protein active site and molecular mechanics to the rest of the system. Its accuracy allows detailed understanding of reactions involving proteins, making it a powerful tool for lead optimization.

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SARvision | Biologics

A desktop application for biologics informatics

SARvision | Biologics

SARvision | Biologics is based on a smart spreadsheet that simplifies work with biopolymers, including peptides, proteins, nucleic acids, chemically modified residues, and unnatural amino acids.

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SARvision | SM

A desktop application for advanced SAR visualization, mining, and organization of chemical data

SARvision | SM

SARvision | SM automatically identifies chemotypes (scaffolds) in a chemical library and organizes them into an intuitive tree structure. With flexibility in defining chemotypes and data filtering by properties (scaffold type, HTS results, physicochemical data, etc), SARvision | SM is fast, powerful, and easy to use -- an ideal solution to understand your chemical data and identify chemotypes responsible for activity.

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Seurat

A powerful data sharing and visualization tool for all members of a discovery team

Seurat

Seurat streamlines data access and analysis from a broad mixture of in-house and in‑licensed databases, reports, literature, and computational results by providing a wide array of tools for medicinal chemists, biologists, modelers, and IT professionals.

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Shape Screening

A fast and efficient tool for shape-based superposition and similarity searching

Shape Screening

Shape Screening is capable of screening large databases of compounds to identify new leads with similar shape and electrostatic properties to a lead query molecule.

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SiteMap

Fast, accurate, and practical binding site identification

SiteMap

Combining a novel algorithm for rapid binding site identification and evaluation with easy-to-use property visualization tools, SiteMap provides researchers with an efficient means to find and better exploit the characteristics of ligand binding sites.

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WaterMap

A new paradigm in ligand optimization

WaterMap

WaterMap offers a new paradigm for designing optimal ligands based upon their ability to differentially displace and retain specific water molecules in protein binding sites.

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