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High-performance MD

Desmond, new molecular dynamics simulations for biomolecular systems

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Small Molecule Modeling and Simulations

[+]Conformation Generation and Clustering

MacroModel - gas phase and solution

ConfGen - bioactive conformation generation

XCluster - clustering conformations

[+]Property Generation and Filtering

QikProp - descriptor generation and ADME/Tox prediction

Ligand Properties & Filtering

[+]1D/2D Structure Generation

LigPrep

Epik - fast pK_a and tautomer prediction

[+]Molecular Mechanics

MM2, MM3, AMBER, AMBER94, MMFF, MMFFs, OPLS, and OPLS-AA Force Fields

GB/SA Solvation Model

MacroModel

Impact

MINTA - conformational free energies

Force Field Viewer

[+]Molecular Dynamics

Desmond - explicit solvent MD

Impact - implicit and explicit solvent MD

[+]Quantum Mechanics

Jaguar

Jaguar pK_a

Hydrogen Bond Calculator

Macromolecular Modeling and Simulations

[+]Structural Biology - Crystallography

PrimeX - protein crystal structure refinement

Protein Structure Analysis

[+]Protein Modeling and Bioinformatics

Prime Homology Modeling

Prime Loop and Side-Chain Prediction

Prime Sequence Alignment

Prime Fold Recognition

[+]Molecular Mechanics

MM2, MM3, AMBER, AMBER94, MMFF, MMFFs, OPLS, and OPLS-AA Force Fields

GB/SA Solvation Model

Prime

MacroModel

Large-Scale Low-Mode (LLMOD) conformational sampling

Impact

Force Field Viewer

[+]Molecular Dynamics

Desmond - explicit solvent

Impact - implicit and explicit solvent

[+]Monte Carlo Simulations

MCPRO+

[+]QM/MM

QSite

Lead Discovery

[+]Cheminformatics

Canvas

[+]Ligand-Based Discovery

Phase - pharmacophore modeling

Phase Shape

Phase Multiple Binding Mode Predictor

Phase CAC database

Flexible Ligand Superposition

[+]Fragment-Based Discovery

Glide - docking and scoring

CombiGlide

Phase - pharmacophore modeling

Rule-based Molecule Fragmenting

Fragment Joining/Linking

Ligand Efficiency (LE) Metrics

BREED - ligand hybridization

[+]Structure-Based Discovery

Glide - docking and scoring

Virtual Screening Workflow (VSW)

SiteMap - protein binding site identification and analysis

Covalent Docking

Protein Preparation Wizard

Protein Structure Alignment

GPCR Modeling

Lead Optimization

[+]Cheminformatics

Canvas

[+]2D/3D QSAR

Phase - pharmacophore modeling

Strike - statistical modeling

QikProp - property generation

[+]Combinatorial Chemistry

CombiGlide R-group Evaluator

CombiGlide Core Hopping

[+]Fragment-Based Design

Glide - docking and scoring

Rule-based Molecule Fragmenting

Fragment Joining/Linking

Ligand Efficiency (LE) Metrics

BREED - ligand hybridization

[+]Ligand-Based Design

Phase - pharmacophore modeling

[+]Structure-Based Design

Glide - docking and scoring

Induced Fit Docking

Prime MM/GBSA

CombiGlide Core Hopping

CombiGlide Screening

HERG Modeling with Induced Fit Docking

SiteMap - protein binding site identification and analysis

Embrace - post-docking refinement

Hydrogen Bond Calculator

Liaison - linear interaction approximation

MCPRO+

QM-Polarized Ligand Docking

SIFt - Structural Interaction Fingerprints

QSite - QM/MM

Ligand Designer

[+]Absolute and Relative Binding Affinity Prediction

Glide XP - docking and scoring

Prime MM/GBSA

MCPRO+

Desmond FEP - molecular dynamics free energy perturbation

Visualization and Automation

[+]Molecular Visualization

Maestro - molecular modeling graphical interface

Glide XP Visualizer

2D Viewer

[+]Application Deployment Interfaces

Maestro - molecular modeling interface

Canvas - cheminformatics

KNIME Extensions

[+]Scripting, Methods Development and Deployment

Python API

Maestro Command Language

[+]Workflow/Pipelining

KNIME Extensions

Python Pipelining Infrastructure

[+]Medicinal Chemistry Applications

2D Viewer

3D Builder

Glide Web Interface

Medicinal Chemistry Interface to Minimization, Torsion Scans, Conformational Searches, and ESP Surfaces

Ligand Designer

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MORE EVENTS

August 7th

2009 Schrödinger Korea User Symposium, August 7th, 2009, Seoul, KoreaGO