What’s new with the Cresset product line up?

We have made some major changes to the names of our products recently and are thrilled to introduce a new suite of Next Generation Chemistry Software. The suite encompasses five products: Forge, Torch, TorchLite, Blaze and Spark. This new product line up is designed to fit more closely with your computational and medicinal chemistry needs and we encourage you to take a look and let us know what you think.

Some of the products have simply been re-launched with fire-themed names like Blaze and Spark, but others will show significant changes over previous products and now include exciting new features.  If you’re already using Cresset software or you’ve grown accustomed to the old product line, you might want to take a look at the product guide below to see how things have changed. We’re launching the new products together but it will take a few weeks for the developers to finalize all the releases so please bear with us during the change over.

Old Product Name New Product Name Description and Features
FieldTemplater and FieldAlign together Forge Forge is a powerful computational suite to understand SAR and design. It brings together all the functionality of FieldAlign and FieldTemplater together with new science and new capabilities. It helps you:

  • Decipher complex SAR and communicate the results.
  • Design better molecules based on predictions you can trust.
  • Prepare detailed pharmacophores.
  • Virtually screen 10 000 compounds on your desktop.
  • Generate ADME and off target activity profiles.
FieldAlign Torch Torch is a powerful design and 3D SAR tool for medicinal chemists. Torch represents a new opportunity for our medicinal chemistry customers to use a product that is dedicated to the tasks that you want to do.  It helps you:

  • Perfect the design of new lead compounds, exploring a range of lead optimization ideas.
  • Get the most from your lab time by prioritizing compounds for synthesis.
  • Design focused libraries for synthesis or initial screening.
  • View ADME profiles and off-target activity prediction on all designs.
  • Use powerful predictive QSAR models from Cresset’s Forge.
FieldView TorchLite  TorchLite is a free 3D molecule viewing, editing and drawing tool.  It helps you:

  • Sketch your chemical series to study how field and activity patterns are related.
  • Import and compare up to 10 000 compounds from SDF, MOL2 or Cresset applications.
  • Convert from 2D to a minimized 3D conformation.
  • Clone and compare molecules side by side or overlaid using Cresset’s unique field technology.
  • View virtual screening results.
FieldScreen Blaze  Blaze is an amazing ligand based virtual screening tool.  It helps you:

  • Increase the diversity of your project’s leads and backups.
  • Jump into new areas of chemical space.
  • Improve the lead-like properties of hits.
  • Virtually screen 10 million structures in a few hours.
  • Design diverse libraries of compounds for synthesis or biological screening.
FieldStere Spark Spark is an exciting and powerful way of generating novel and diverse structures for your project. It helps you:

  • Generate highly innovative ideas for lead molecules in new areas of chemical space, overcoming the ‘chemotype trap’.
  • Use filters to find the results with the right mix of physicochemical properties and biological activity.
  • Tailor results by selecting the chemistry allowed for the replacement moieties.
  • Visualize results in detail side-by-side, or cluster similar chemical scaffolds.
  • Search for moieties from real, published and unexplored compound databases or create your own custom databases.
Xed Tools Xed Tools Nothing’s changed here!  The XED molecular mechanics force field is still at the heart of Cresset’s field technology and you can still use Xed Tools for conformation generation and ligand minimization.

Still have more questions?  Take a look at the FAQs below, or contact us to learn more about the product line changes and how they work for you.

I already use some of the old products.  What happens to my yearly license?

Nothing changes for now.  You can continue to use your current software license(s) without any interruption in service. When your license is up for yearly renewal, we’ll be in touch to see how your needs align with the new products and then you can decide which products work best for you.

Do these new products work with the same operating systems and interfaces as the previous product line up?

Yes, all of new products work exactly the same way as they did previously.  The table below gives you a good idea of which products work with which operating systems and interfaces.

Operating Systems Interfaces
Product Windows Linux Mac
Forge
Torch
TorchLite
Blaze
Spark
Xed Tools

I just tried a demo of one of the old products. Do I need to try a new demo the new products too?

That depends on which product you’re interested in. If you’ve previously tried FieldTemplater or used FieldAlign and wanted to do more then you will definitely want to check out a new demo of Forge because we’ve added lots of cool new features that were designed specifically with computational chemists in mind. If you’ve tried a demo of FieldStere, FieldScreen, XedTools, or any of the interface options you probably don’t need a new demo right now because all we’ve changed is the product name.   Feel free to contact us if you have questions about your product demo.

Why did you rename the products with fire-themed names?

We’ve been planning to align our product line up more closely with your needs for a long time, and with the launch of Forge, we decided it was also a good time to update a few other things.  Plus we love the fact that our fiery Cresset logo now matches our new product names!

Some of the links on your site don’t work anymore.  What’s happening?

Sorry, this is our mistake and we apologize for the inconvenience. We’re doing our best to ensure that our website gets updated right along with the product changes but you’ve obviously found a mistake.  If you find a broken link, or other problem, please let us know and we’ll fix it right away.

 

December 2011 Newsletter

Thanks for making 2011 a great year for Cresset!  As we say goodbye to 2011, Cresset CEO, Dr Rob Scoffin reflects on the year that was and looks ahead to 2012.   You can read Rob’s message here….


New FieldView Demo Videos

For the past two months we’ve provided quick guides for using FieldView, our popular molecular viewer and editor You can read these quick guides here, or if you don’t have FieldView yet, you can download it for free here.  This month we’ve put these guides together in video format, to make it even simpler to start viewing and editing your molecules.

Take a look at the demo videos here…

Software Training Sessions Available

Cresset makes some of the most intuitive chemistry software available, however, you might find that a little bit of training can make a dramatic difference in your results and productivity.  Cresset training sessions give you hands on experience with the software while working directly with your own data, so that you leave a training session with new solutions as well as new skills.

Learn more or register for training here…

An Interview with Dr Martin Slater

Martin Slater joined Cresset in May 2011 as our shiny new Director of Consulting.  Since then he’s been involved in several exciting projects including an on-going collaboration with RedX PharmaMartin has extensive experience in the chemistry consulting field, and special expertise in Cresset applications, but as we learned in this interview, he got his start in a cookie factory!

Get to know Martin Slater here…

CompChem on demand

We’re very excited to introduce a new Flexible Service Program: CompChem on Demand!  The program gives chemists the chance to purchase computational chemistry services one day at a time, with the flexibility to use those services anytime  in the next year.  And until the end of 2011, we’re offering CompChem days at over 30% off the regular day rate!

Learn more or buy CompChem Days here…


Follow cressetgroup on TwitterJoin the Cresset Group on LinkedIN

 

FieldView Introductory Video Demos

FieldView is a molecular viewer and editor, available as a free download. If you’re new to FieldView, these videos should help you get started using the software to view and edit your molecules. If you haven’t tried FieldView yet, you can download your free copy here.

Still have questions about FieldView? Contact us and we’ll be happy to help.

November 2011 Newsletter

FieldStere V3.0 ReleaseFieldStere is now better than ever.  Click here for an overview of the changes, or check out the case studies and videos below for details.  Haven’t tried FieldStere yet?  Request a free evaluation today.


FieldView: Tips & Tricks Part 2

FieldView is our extremely popular 3D  molecular viewer and editor.  Last month we featured tips for using the viewer, and this month we’ve included a quick guide to using the editor.   FieldView is available as a free download to all users, whether industrial or academic, so if you haven’t given it a try, click here to get it for free.

Learn more about using FieldView here…

Videos: See FieldStere V3.0 in Action

We’ve created three brief video demonstrations to clearly illustrate the new features of FieldStere.  We’ll cover molecular comparisons, user interface improvements and the new database updater in these demos.  If you still have questions about FieldStere V3.0, you can always contact us at support@cresset-group.com

Check out the videos  here…

8 Questions with Dr. Rae Lawrence

Rae Lawrence is Cresset’s hard-working North American Sales Manager.  With over 10 years in the chemistry software business and a PhD in computational chemistry, she’s an excellent customer resource.  She’s also a well loved colleague with some strong opinions on the state of drug discovery today, and an interesting history as a theater star.  Curious?

Get to know Rae Lawrence here…

FieldStere: New Features at work

Because this new release includes such valuable changes to the software, we though we’d give you a few examples of how these changes will work in practice.  Click the links below to see how FieldStere enables fragment growing with protein kinases and chemotype morphing with Beta Secretase.

FieldView Guide Part 2: Using the Molecule Editor

FieldView is a 3D molecular viewer capable of generating Cresset’s electrostatic and shape fields for standard molecule files (eg SDF, mol2 etc).  The program is extremely flexible; allowing molecules to be entered manually, from 2D files, molecular drawings or created using our internal molecule editor, and once loaded into the program, any data in the original file(s) can be viewed and sorted in a standard table format.  FieldView has a simple minimization tool allowing the visualization of reasonable conformations derived from the original 2D input.  Additionally, various 3D field displays are available with molecules editable showing ‘on-the-fly’ changes in the field visualizations.

Once you’ve mastered the basic steps for viewing molecules and their data (FieldView Guide Part 1) try the following more advanced steps for editing your molecules.

To follow along, download FieldView for free and load any sdf or mol2 file into the software.  If you don’t have a molecule ready, try this FieldView project to get started with the FieldView molecular editor.

  1. To get started simply load molecules using the ‘Add Molecule’ icon in the menu or click ‘File: Add Molecule’ and browse to add an appropriate file (.sdf, .sd, .mol .mol2 etc), which will then appear in both 2D and 3D format.   Alternatively, click ‘Edit: Paste’ to paste molecules from clipboard (eg .using copy paste from Chemdraw or Accelrys Discovery Studio)
  1. Left click on a molecule you want to edit in the 2D molecule window.  Right click to open the menu and mark as search molecule (you can also use this menu to mark favorites or proteins).  You can now use the right hand menu buttons to display and un-display this starting compound and view at the same time as a selected molecule from the 2D window, eg. an edited copy of the molecule.
  1. Again, Left Click on the molecule you want to edit in the 2D molecule window.  This time click ‘Edit a copy of the selected molecule’ to open the editor.  Click and drag the bottom right of the editor window to enlarge the view.
  1. Look at the bottom right for instructions on how to manipulate the molecule.  Break a bond by hovering over the bond and pressing delete on the keyboard (or you can also right click and select delete).  You can undo any manipulations by pressing control Z.  Add a new atom by left clicking and dragging from an existing atom.
  1. You can select part of a molecule (eg. a section you created via the bond breakage) by hovering over it with the mouse and right clicking to reveal the context sensitive menu.  This menu can be used to select and to manipulate this fragment independently.  Alternatively, whilst holding control and left clicking on an atom, or moving the mouse to create a lasso, you can select any part of a molecule to edit.
  1. Bonds can be rotated by hovering over the bond of interest (which will highlight in magenta), left clicking and then  moving the mouse to spin the smaller fragment.  Holding shift and repeating the above will spin the larger fragment.
  1. Bond order can be changed by left clicking while hovering over a bond.  This will increase the bond order and then cycle on subsequent clicks.
  1. Translation of molecules can be done by right clicking atom and dragging.   If a fragment or atom is selected this translates the selection relative to the non-selected independently.
  1. Clicking ‘Minimization’ applies the minimizer to every molecule in the editor window and will find the local minimum energy of the structure.  If fragments are selected (those highlighted in cyan) then the minimization only applies to that fragment.  You can use this to keep a bioactive conformation rigid and minimize only the part you have changed.
  1. The ‘Charge for ph7’ button will protonate basic functionality and deprotonate acidic functionality.  Atom charge can be manually set by selecting an atom, right clicking to open the menu and selecting the desired charge.  The ‘Add fields’ button will re-calculate fields after an edit.  Most of the display settings are the same as those in the main 3D window and are viewable in this editor.
  1. Changing chirality of a stereo center can be done by first using ‘Add H’.  Use the labels dropdown menu (top menu bar) to select ‘Chirality,’  then, select the H atom while right clicking and dragging through the stereo center.  Minimize the selected stereo center only and you should observe the label display the inverted chirality.
  1. Save the molecule in the editor at any time and this will then be selectable from the 2D window.  Right click on the 2D window and select ‘Rename Molecule’  to give your newly edited molecule a recognizable name.  Compare back with the original molecule you initially marked (in step 2) using the result and search molecule toggle buttons in the right
  1. To create a completely new molecule from the 3D window, use ‘Edit’ from the top menu and select ‘Create Molecule,’ which will open a blank editor.  Right click to place an atom in the editor which can then be manipulated further.menu.

Still have questions about FieldView?  Contact us at support@cresset-group.com, and we’ll be happy to help.

FieldView Guide Part 1- Using the Viewer

FieldView is essentially a 3D molecular viewer capable of generating Cresset’s electrostatic and shape fields for standard molecule files (eg SDF, mol2 etc).  The program is extremely flexible, allowing molecules to be entered manually, from 2D files, molecular drawings or created using our internal molecule editor, and once loaded into the program, any data in the original file(s) can be viewed and sorted in a standard table format.  FieldView has a simple minimization tool allowing the visualization of reasonable conformations derived from the original 2D input.  Additionally, various 3D field displays are available with molecules editable showing ‘on-the-fly’ changes in the field visualizations.
Once you’ve downloaded FieldView, the following steps should help you get started with viewing your molecules.  See Part 2 of the Guide here.
  1. Install and double click the Fieldview icon to open an empty file.
  1. To get started simply load molecules using the ‘Add Molecule’ icon in the menu or click ‘File: Add Molecule’ and browse to add an appropriate file (.sdf, .sd, .mol .mol2 etc), which will then appear in both 2D and 3D format.   Alternatively, click ‘Edit: Paste’ to paste molecules from clipboard (eg .using copy paste from Chemdraw or Accelrys Discovery Studio)
  1. If you try moving the mouse onto the 3d window (Right hand screen), the bottom left panel tells you which mouse clicks will move the molecule in the 3D viewer
  1. You can scroll through the 2D molecule window pane (Left hand screen) by left clicking and dragging from the divider or by using the bottom scrolling slider to view molecule data.  Right clicking allows some edit functionality in this data (eg. copy, rename etc).
  1. Molecules can be selected by left clicking on the 2D panel. In the menu: ‘selected molecules’ indicates that display options apply to the currently selected molecule .  Display settings can be toggled by clicking icons in the top menu bar. Display settings can  also be toggled to apply to all molecules using this dropdown option.  Fieldpoints (4-types) can be toggled on and off independently.
  1. To view electrostatic surfaces, first change the number in the top menu bar to 3.0, and then click the icons to toggle surfaces – reducing the number increases the size of the field surface .  Ensure you toggle the surface view before changing this number.  Yellow surface fields usually require a smaller number (2.00) relative to the electrostatics (3.00-4.00) for a good view.
  1. To make multiple selections, hold shift before selecting from the 2D panel  – this is particularly good if you make a copy of a compound and apply different visualizations to each – and visualise by toggling the grid icon (Right hand) panel.  Hover the mouse over this panel to display the icon name. Hitting the ‘Delete’ key will delete all the selected molecules.
  1. To filter, use the right hand panel, which holds all of the available filters.  Choose any data column from the dropdown menu to apply filters using the sliders which appear upon column selection.
  1. To view protein-ligand complexes, remove a ligand (save as a mol2 file) from a PDB file (Discovery Studio / Pymol) and save the empty protein as a mol2 file. Use the ‘Add Molecule’ icon to add the empty protein file, left click a protein atom in the 3D panel and assign as protein from the dropdown. You can then use the protein button (Right hand panel) to toggle on/off. The protein will appear in the top dropdown menu as a selectable object. Load the ligand as above and visualize fields in the context of the protein.
  1. You can Export compounds as sdf, mol file etc using ‘File: Export’, or save the session as a Fieldview file (.fvp) using ‘File: Save Project’.

Still have questions about FieldView?  Contact us at support@cresset-group.com, and we’ll be happy to help.  Click here to view Part 2 of this guide, in which we give you tips for using the Molecular Editor.

FieldView 2.0.1 Released

Cresset’s popular, free molecule editor and viewer has been updated to introduce new search functionality and the range of supported platforms has been extended to include Macintosh.

Following the recent successful launch of FieldView, a number of our customers had asked us for a Mac version. We are delighted to announce that with the release of FieldView 2.0.1 we have now brought molecule viewing and editing to the Mac desktop. Mac users can now create new molecules, view large datasets of molecules, and interpret SAR information using FieldView. Of course FieldView remains available completely free for all users on all platforms, whether academic or industrial. To download your copy, please click here.

This release of FieldView also brings important enhancements to Cresset’s existing Windows and  Linux users. FieldView 2.0.1 now includes the option to directly search FieldScreen using any FieldView molecule. Once setup, all you have to do is click on the molecule that you want to use in FieldScreen, click “Search FieldScreen”, select the databases that you want to search and press go.  We have also made some enhancements to data import and export, making SAR intepretation using FieldView easier than ever.

Cresset Releases Free Molecular Fields Viewer

Cresset is delighted to announce the release of FieldView, its powerful new molecular Fields visualizer. FieldView is a molecular viewer/editor designed to create, modify, view and compare molecules along with their associated Field patterns and physicochemical properties. This provides a richer more informative view of how molecules behave in biological systems.

“The release of a free version of FieldView is a major milestone for Cresset,” said Rob Scoffin, Chief Executive Officer of Cresset. “We want to bring the benefits of using molecular Fields to the widest possible audience, and the release of FieldView aims to provide anyone interested in chemistry with new insights into the properties of their molecules that they cannot get from any other tool.”

FieldView provides molecular editing tools that allow the creation, cloning and modification of molecules and chemical series.  Up to 10,000 compounds can be loaded and displayed with their molecular Fields either individually, overlaid or side-by-side. Generating a wide range of physicochemical properties, FieldView allows user-defined filtering of the structures to find and display those with the specific mix of desired properties.

FieldView automatically converts small molecules loaded in 2D from SDF or MOL2 files into minimized 3D conformations with their associated Fields. It can also visualize results from any of Cresset’s other Field based tools, as well those saved in Cresset’s native XED file format.

“By making the tool freely available, we want to encourage all chemists – from students starting their education through to seasoned drug discovery professionals – to take a new look at the activity and properties of their molecules and increase their understanding of why and how compounds have their specific effects” commented Andy Vinter, Founder and Chief Scientific Officer of Cresset.

For further information and to download a free copy, please visit the FieldView product page.