Corporate Banner
Satellite Banner
Technology Networks Header
Thursday, November 27, 2014
Technology Networks
 
Register | Sign in
Home Page > Videos > Library Design for Tackling Protein-protein Interactions: The 2P2I Approacha
  Videos

Return

Library Design for Tackling Protein-protein Interactions: The 2P2I Approacha
SELECTBIO

In the last decade, the inhibition of protein-protein interactions (PPI) has emerged from both academic and private research as a new way to modulate protein networks. Due to the implication of PPI in numerous diseases, inhibitors of these original interactions are certainly the next generation of highly innovative drugs that will reach the market. However, in silico design of such compounds still remains challenging. We have developed 2P2IDB, a hand-curated structural database dedicated to PPI with known orthosteric inhibitors. Using structural knowledge from the recent success stories our goal is to derive some common principles to help future target selection by assessing the druggability of PPI and to accelerate the process of drug discovery by improving the quality of chemical libraries dedicated to PPI. Analysis of the small molecule inhibitors present in 2P2IDB led us to propose the ‘rule-of-four’ as a guideline to characterize PPI inhibitors. Using dedicated support vector machine approaches, we have developed 2P2IHUNTER, a tool for filtering potential orthosteric PPI modulators from large collections of compounds (article under review). This innovative tool has been applied to a set of 8.3 million compounds from the “big vendors” to design several in silico PPI focused chemical libraries. Compounds corresponding to medicinally important privileged structures, identified as core structures in numerous therapeutics, were prioritized in a medicinal oriented version of the library. The library was filtered with carbon bond saturation index (Fsp3) to escape from flatland, which resulted in a structurally-diverse chemical library of 1,683 compounds. The molecules have been purchased from the providers, stored in 364-well plates and are currently tested against a standard PPI target (MDM3/P53) to evaluate their ability to enhance hit rates in general screening campaigns. The design and molecular properties of the different in silico chemical libraries and preliminary results from the experimental screening will be discussed during the presentation.

Request more information
Company product page



For access to this article, enter your email address to instantly recieve a Password Reset link.

Please enter your email address below:

Existing users please Sign In here. Don't have an account? Register Here for free access.

Don't have an account? | Register Here

Scientific News
Antibiotic Resistance Threatens Future of Modern Medicine
Overuse and misuse of antibiotics, one of the key contributors to antimicrobial resistance (AMR).
Computer Model Sets New Precedent in Drug Discovery
New computational model can precisely simulate, predict therapeutic protein behaviors to help zero in on ideal drug design candidates.
New Drug for Common Liver Disease Improves Liver Health
An experimental drug aimed at treating a common liver disease showed promising results and potential problems in a multicenter clinical trial funded by the NIH.
'Rewriting' the Way to Make Natural Drug Compounds
Using an organism's own pathway to synthesize potential therapeutics.
MS Drug Candidate Shows Promise for Ulcerative Colitis
Positive new clinical data were released today on a drug candidate for ulcerative colitis that was first discovered and synthesized at The Scripps Research Institute.
New Technique has Profound Implications for Drug Development
The method, developed by Scripps Research Institute chemists, expands options for making pure batches of ‘one-handed’ molecules.
Team Discovers How Microbes Build a Powerful Antibiotic
Researchers discovery opens up new avenues of research into thousands of similar molecules.
Misfolded Proteins Clump Together in a Surprising Place
Stowers researchers create new framework for protein aggregation under acute stress.
Nanoparticle Research Could Enhance Drug Delivery Through Skin
A milestone study from the University of Southampton could have major implications for the delivery of drugs.
Chemists Recruit Anthrax to Deliver Cancer Drugs
With some tinkering, a deadly protein becomes an efficient carrier for antibody drugs.
Scroll Up
Scroll Down
Skyscraper Banner
SELECTBIO Market Reports
Follow TechNetcom1 on Twitter
Technology Networks Ltd. on LinkedIn
Go to LabTube.tv