Forge™ licensing options

Molecule visualization

Torch3D

Forge Design

Forge GUI

Forge CLI

Load protein-ligand crystal structures to visualize favorable interactions
Load up to 10,000 molecules and convert them into 3D so 2D and 3D structures can be viewed side by side
Load results of a ligand or protein based virtual screening experiment
Study SAR of congeneric series by manually modifying structures and visualizing the change in the electrostatic and shape characteristics of the molecules
View ligands and protein in stereo
View protein ribbons in different styles
Limit protein to active site with simple button
View protein ribbons for the active site only
Filter molecules on structure to visualize those which include or exclude the specified sub-structure
View molecules and associated data in a tiled layout to see multiple structures at a glance
Use the Storyboard to capture, annotate, record and recall scenes from the 3D window
Export Cresset field surfaces

Molecular alignment

Torch3D

Forge Design

Forge GUI

Forge CLI

Calculate low energy conformations for the compounds in the molecules table
Inspect conformation populations for the molecules of interest, deleting uninteresting conformations as appropriate
Color conformations by conformational energies
Calculate distance, angle and torsion monitors for conformations populations
Plot energies, distance, angle and torsion monitors for conformations populations
Calculate CSD torsion frequencies for the rotatable bonds in a conformation population, based on the Torsion Library method
Color rotatable bonds by CSD torsion frequency
Filter conformations by energy, monitors and CSD torsion frequencies
Understand the binding of diverse ligands by comparing them to a known inhibitor from a protein-ligand crystal structure
Use a protein structure as an excluded volume around ligands in alignment and comparison studies
Constrain molecular comparisons to ensure specific pharmacophoric and field features are always matched
Control each step of the experiment with detailed options
Score aligned compounds using different similarity metrics
Use multiple reference ligands to define how ligands bind you to protein
Cross compare multiple structures to find a consensus alignment
Develop detailed models of binding starting in absence of 3D information or protein crystal structures
Find a pharmacophore that can be used as a template for aligning other active molecule
Align and compare molecules using a common substructure or using electrostatic and shape characteristics
Define the common substructure to align your compounds
Connect to Cresset Engine Broker from Windows, Linux or Mac to use cloud and/or cluster resources for calculations

Virtual screening

Torch3D

Forge Design

Forge GUI

Forge CLI

Virtual screening of 500 molecules
Virtual screening of 10,000 molecules
Virtual screening of 100,000 molecules
Start a Blaze virtual screening experiment on millions of compounds from the GUI
Browse and retrieve Blaze search results directly

SAR interpretation

Torch3D

Forge Design

Forge GUI

Forge CLI

Use Activity Atlas to calculate and display in 3D activity cliffs summaries, using 3D similarity
Use Activity Atlas to calculate and display in 3D what the active molecules have in common (using 3D similarity)
Use Activity Atlas to calculate and display in 3D what regions of the aligned molecules have been fully explored (using 3D similarity)
Use Activity Atlas to calculate a novelty score for each molecule in the data set (using 3D similarity)
Export Activity Atlas surfaces for display in other applications
Use Activity Miner to find and examine activity cliffs in 3D and 2D Option
Use Activity Miner to find and examine selectivity cliffs using 3D and 2D similarity Option
Use Activity Miner to find and examine activity cliffs using 2D fingerprints Option
View hierarchical clustering of your molecules using 2D or 3D similarity
Create detailed 3D-QSAR models for multiple activities
Score new molecules against detailed 3D-QSAR models
Assess overall multi-parameter molecule profile using radial plots and colors
Create interactive multi-series scatter plots of biological or physical properties
Create interactive histograms of biological or physical properties

Designing new molecules

Torch3D

Forge Design

Forge GUI

Forge CLI

Clone and edit molecules directly in the protein active site
Save a copy of your design ideas in the molecule table without leaving the molecule editor
Gain immediate feedback on new designs using the ‘score while you draw’ feature
Design new molecules in common drawing packages and paste into application
Use Activity Atlas to calculate a novelty score for new designs
Use k-Nearest Neighbor analysis to make robust activity predictions for your new designs
Automatically create energetically reasonable conformations for new designs and ensure these can bind to your target
Carry out multi-parameter optimization using radial plots and colors
Gain immediate feedback on distribution of physical properties using radial plots
Monitor the physicochemical and predicted activity profile for new designs using the radial plot in the molecule editor

Molecule table/spreadsheet

Torch3D

Forge Design

Forge GUI

Forge CLI

Molecule data table containing calculated physical properties and all data loaded from sdf or csv files
Import calculated and/or measured physical properties and data from an external web service through a REST interface
Automatically recognize activity data and convert into log scale
Automatically calculate selectivity from primary and secondary activities
Update table by merging from csv file
Sort on any column
Duplicate any column
Numerical and text filter on any column
Add, remove, show and hide columns
Color molecule table according to radial plot properties
Sort on radial plot to bring compounds with the best properties to the top
Remove duplicate compounds from the molecule table
Send selected and favorite compounds to Flare for further analysis
Use internal editor to create and export Javascript snippets that operate on the molecule table
Calculate new columns from molecule or other data using Javascript
Create a profile of scripts to be used on project load

Workflow integration

Torch3D

Forge Design

Forge GUI

Forge CLI

KNIME™ integration As a viewer As a viewer
Pipeline Pilot™ integration As a viewer As a viewer

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