Corporate Banner
Satellite Banner
Scientific Communities
Become a Member | Sign in
Home>News>This Article

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
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 2,800+ scientific posters on ePosters
  • More Than 4,000+ 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 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
High Throughput Mass Spectrometry-Based Screening Assay Trends
Dr John Comley provides an insight into HT MS-based screening with a focus on future user requirements and preferences.
Promising Drug Combination for Advanced Prostate Cancer
A new drug combination may be effective in treating men with metastatic prostate cancer. Preliminary results of this new approach are encouraging and have led to an ongoing international study being conducted in 196 hospitals worldwide.
A Cellular Symphony Responsible for Autoimmune Disease
Broad Institute researchers have used a novel approach to increase our understanding of the immune system as a whole.
When it Comes to Breast Cancer, Common Pigeon is No Bird Brain
If pigeons went to medical school and specialized in pathology or radiology, they’d be pretty good at distinguishing digitized microscope slides and mammograms of normal vs. cancerous breast tissue, a new study has found.
Editing of LIMS Data Made Faster and More Efficient in Matrix Gemini
The latest version of the Matrix Gemini LIMS (Laboratory Information Management System) from Autoscribe Informatics now provides faster and more efficient editing of LIMS data by eliminating the need for a second editing screen.
University of Edinburgh, Selcia Achieve Key Milestones in Drug Development Program
Scientists from the University of Edinburgh, working with Selcia, have successfully passed the 20-month milestone targets of a 30-month Wellcome Trust SDDi £2.5 million project to design novel treatments for sleeping sickness.
Red Clover Genome to Help Restore Sustainable Farming
The Genome Analysis Centre (TGAC) in collaboration with IBERS, has sequenced and assembled the DNA of red clover to help breeders improve the beneficial traits of this important forage crop.
How a Genetic Locus Protects Adult Blood-Forming Stem Cells
Mammalian imprinted Gtl2 protects adult hematopoietic stem cells by restricting metabolic activity in the cells' mitochondria.
Genetic Basis of Fatal Flu Side Effect Discovered
A group of people with fatal H1N1 flu died after their viral infections triggered a deadly hyperinflammatory disorder in susceptible individuals with gene mutations linked to the overactive immune response, according to a recent study.
New Tech Vastly Improves CRISPR/Cas9 Accuracy
A new CRISPR/Cas9 technology developed by scientists at UMass Medical School is precise enough to surgically edit DNA at nearly any genomic location, while avoiding potentially harmful off-target changes typically seen in standard CRISPR gene editing techniques.
Scroll Up
Scroll Down
Skyscraper Banner

Skyscraper Banner
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
2,800+ scientific and medical posters
A library of 2,500+ scientific videos on LabTube
4,000+ scientific videos