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

Rapidly Explore Available Chemistry Space in Spark V10.2

Published: Friday, November 15, 2013
Last Updated: Friday, November 15, 2013
Bookmark and Share
Powerful tool for finding biologically equivalent replacements for key moieties in users molecule.

Cresset has announced the release of Spark V10.2. This release enhances Spark’s capabilities in the lead optimization phase of a drug discovery program by recommending new molecules to make from the immediately accessible chemistry space.

Spark is a powerful tool for generating novel and diverse structures for users project. It searches chemical databases for biologically equivalent replacements for key moieties in users molecule.

It has been successfully employed in scaffold hopping and the search for bioisosteres, providing novel, usable solutions for projects that have ADME, toxicological or intellectual property issues.

New in Spark V10.2 are databases of fragments derived from chemical reagents and building blocks. These enable Spark to scan the immediately available chemical space for the best possible move.

The databases come from the processing of sets of commercially-available reagents with simple, chemically intuitive rules for generation of R groups.

Using these rules on the reagents that they have access to gives the synthetic chemist the ability to search across of all the possible molecules that they could make.

Spark presents the results in a simple table with the physicochemical properties of the molecules summarized in a new radial plot.

“Spark has always generated novel and diverse structures in new areas of chemical space. With these new databases, medicinal and computational chemistry researchers can customize the search space to focus on results that they know they can synthesize with reagents they already have in their labs,” explains Dr Tim Cheeseright, Director of Products at Cresset.

Dr Cheeseright adds, “Intuitive visual tools make an incredible difference to interpreting and unlocking the value of our scientific results. The novel radial plot feature makes it easy and intuitive to rank Spark’s suggestions on multiple physicochemical properties.”

The new radial plots summarize the properties of Spark result molecules in an instantly readable and interpretable way. They enable the rapid visual profiling of new bioisosteres against physicochemical properties and are totally customizable and sortable.

The user can create a corporate or project based profile that can be used in every Spark experiment, reducing the time taken to choose the best possible synthetic direction for a drug discovery project.


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 4,000+ scientific posters on ePosters
  • More than 5,300+ 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

Cresset Donates to Novartis’ TExts to Sub-Saharan Africa Project
Project donates textbooks to Kenyan university libraries.
Tuesday, September 30, 2014
CloudScientific Appointed as Cresset’s Distributor in China
CloudScientific appointed as distributor of computational chemistry software.
Friday, July 11, 2014
Victrix CMCC Chooses Cresset’s Software for Drug Discovery Consulting Projects
Cresset’s software will help Victrix clients to carry out structure based drug design projects.
Friday, June 28, 2013
Cresset Announces Appointment of David Bardsley as Sales Director
David has extensive knowledge in software and technology solutions.
Monday, August 27, 2012
Cresset Announces new International Sales Team
Cresset has expanded its computational chemistry software sales team in the U.S. and Europe.
Thursday, September 09, 2010
Cresset Announces Appointment of Rob Scoffin as new CEO
Rob replaces Beatrice Leigh, who will now become non-executive Chairman of the Board.
Monday, April 26, 2010
Scientific News
How the Brain Recognizes Faces
Machine-learning system spontaneously reproduces aspects of human neurology.
Improving Drug Production with Computer Model
A model has been developed that can be used to improve and accelerate the production of biotherapeutics, cancer drugs, and vaccines.
Accelerating the Detection of Foodborne Bacterial Outbreaks
The speed of diagnosis of foodborne bacterial outbreaks could be improved by a new technique developed by researchers at the Georgia Institute of Technology.
Largest Resource of Protein-Protein Interactions
Researchers have developed the largest ever database of protein-protein interactions.
NVIDIA Awards $400k to Trailblazers in Cancer Research
NVIDIA Foundation furthers research that could lead to new and more targeted treatments with investments.
Computers Learn to Recognize Molecules That Can Enter Cells
Researchers discover peptides with antimicrobial properties, but also that many known human proteins also had this ability.
Big Data for Infectious Disease Surveillance
NIH-led effort examines use of big data from health records and other digital sources for uses in infectious disease surveillance.
Clinical Screening Test for Gut Health Developed
uBiome has created an entirely new approach to support the clinical diagnosis of gut health conditions.
Computational Tool May Speed Drug Discovery
Scientists are able to see beyond static images of proteins with the help of a new computational tool.
Scientists Develop a Novel Method to Benchmark and Improve the Performance of Protein Measurement Techniques
A wide range of laboratories around the world are benefiting from this work, which enables researchers to analyze or compare the results of quantitative proteomics assays in a standardized way.
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
4,000+ scientific and medical posters
A library of 2,500+ scientific videos on LabTube
5,300+ scientific videos
Close
Premium CrownJOIN TECHNOLOGY NETWORKS PREMIUM FOR FREE!