Corporate Banner
Satellite Banner
Informatics
Scientific Community
 
Become a Member | Sign in
Home>News>This Article
  News
Return

Cresset Seeks Partners for Beta Testing of Groundbreaking New Activity Miner Module for Rapid 3D SAR Interpretation

Published: Tuesday, July 02, 2013
Last Updated: Tuesday, July 02, 2013
Bookmark and Share
At Field Based Chemistry Europe, Dr Tim Cheeseright presented a pre-release of Cresset’s new Activity Miner module.

The groundbreaking new science in Activity Miner helps researchers optimize their leads by identifying the key 3D structural and electrostatic changes that impact molecular activity.

Activity Miner explores the structure activity landscape of a set of molecules. For each pair of molecules, the difference between them in electrostatics, shape and structure is compared to the difference in activity. A small change in structure or electrostatics that results in a large change in activity is known as an activity cliff. Conversely, large structural changes resulting in little or no change in activity indicate bioisosteres. In each case, the comparison indicates an area of interest that merits further research.

Activity Miner uses Cresset’s molecular fields so that 3D electrostatic and shape similarities can be analyzed as well as 2D structural activity. This makes it meaningful to compare pairs of structurally diverse compounds and gives a more realistic insight into activity relationships.

“Based on internal validation experiments, we believe Activity Miner is a powerful tool for guiding lead optimization and mining the SAR to rapidly generate new and more active structures for experimental evaluation,” says Dr Mark Mackey, Cresset’s CSO.  “Activity Miner’s intuitive visualization makes it easy to identify interesting areas of a dataset.  The relationships between molecules can be displayed as a color coded disparity matrix, a table view, a cluster view or the innovative activity view.”

“Activity cliffs and matched molecular pairs have received a great deal of recent attention in the literature,” says Dr Tim Cheeseright, Director of Products at Cresset.  “So far as we are aware, Activity Miner is the first commercially available tool that enables researchers to use 3D and 2D activity cliffs to mine structure activity relationships in an intelligent and intuitive way.”


Further Information

Join For Free

Access to this exclusive content is for Technology Networks Premium members only.

Join Technology Networks Premium for free access to:

  • Exclusive articles
  • Presentations from international conferences
  • Over 3,500+ scientific posters on ePosters
  • More than 5,000+ scientific videos on LabTube
  • 35 community eNewsletters


Sign In



Forgotten your details? Click Here
If you are not a member you can join here

*Please note: By logging into TechnologyNetworks.com you agree to accept the use of cookies. To find out more about the cookies we use and how to delete them, see our privacy policy.

Related Content

International Symposium on Compound Design Technologies
The symposium will be held on March 19th at the British Embassy in Tokyo and on March 20th at the British Consulate-General in Osaka.
Thursday, February 06, 2014
Cresset Grows Scientific Team
Company relocates to offices in Cambridge Cluster.
Thursday, August 22, 2013
Cresset Announces Excellent 2012 Sales Figures and Growth
Cresset provides computational chemistry software and consulting services.
Tuesday, January 22, 2013
Isogenica, Cresset Group and Biolauncher Secure Funding from UK’s Technology Strategy Board
Funding for a £1M project to develop new small molecule drug platform.
Thursday, June 07, 2012
Cresset Expands Professional Services Division
Cresset now provides more flexible service options including daily pricing, full project support and software-as-a-service.
Wednesday, February 01, 2012
Scientific News
Improving Crop Efficiency with CRISPR
New study of CRISPR-Cas9 technology from Virginia Tech shows potential to improve crop efficiency.
Gene Therapy Technique May Help Prevent Cancer Metastasis
Gene-regulating RNA molecules could help treat early-stage breast cancer tumors before they spread.
Space Research Fighting Cancer
JPL and National Cancer Institute renew Big Data partnership that 'learns' data similarities.
First Accurate Simulation of a Virus Invading a Cell
For the first time, scientists know what happens to a virus’ shape when it invades a host cell.Understanding how the virus shape specifically changes could lead to more effective anti-viral therapies.
Manipulation of Liquid Crystals Could Help Control Drug-Delivery Process
Computer modeling, real-world testing yields new method.
A New Approach for Deciphering Complex Immune Responses
Study seeks to establish the parameters that characterize the immune system of healthy individuals and its natural variability.
Infectious Prion Structure Shines Light on BSE
Prion research useing electron cryomicroscopy technology identified the structure of the infectious prion protein that causes BSE.
Vaccination Strategies Coax HIV-Neutralizing Antibody Production
New approaches to encourage the human immune system to produce HIV-blocking antibodies have been successful in mice.
Sequencing Soviet Anthrax
Next-gen genomic analysis has generated an anthrax genome sequence formerly from the USSR’s biological weapons program.
Closer to ‘Flesh-Eating’ Bacteria Vaccine
Patterns uncovered in the outer protein coat of group A Strep could lead to a vaccine againt the bacteria.
Scroll Up
Scroll Down
SELECTBIO

SELECTBIO Market Reports
Go to LabTube
Go to eposters
 
Access to the latest scientific news
Exclusive articles
Upload and share your posters on ePosters
Latest presentations and webinars
View a library of 1,800+ scientific and medical posters
3,500+ scientific and medical posters
A library of 2,500+ scientific videos on LabTube
5,000+ scientific videos
Close
Premium CrownJOIN TECHNOLOGY NETWORKS PREMIUM FOR FREE!