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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

MORE NEWS

November 2nd 2009

Schrödinger Announces Update 2 to Suite 2009GO

October 28th 2009

Schrödinger Reaches Milestone in Research Alliance with Solvay PharmaceuticalsGO

August 18th 2009

Schrödinger Paper Being Recognized as Top Cited Article 2006-2009GO

MORE EVENTS

November 23rd–25th, 2009

Schrödinger at the Joint BSC - IRB Barcelona Conference, November 23rd–25th, 2009, Barcelona, SpainGO