Corporate Banner
Satellite Banner
Medicinal Chemistry
Scientific Community
 
Become a Member | Sign in
Home>Videos>This Video
  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

Scientific News
Experimental Drug Cancels Effect from Key Intellectual Disability Gene
A University of Wisconsin—Madison researcher who studies the most common genetic intellectual disability has used an experimental drug to reverse — in mice — damage from the mutation that causes the syndrome.
Doubling Down on Dengue
HMS researchers have discovered two ways a compound blocks dengue virus.
Reprogramming Scorpion Venom
‘Twist of nature’ neutralizes toxin.
Tailoring a Suit for Tumor-Penetrating Cancer Meds
For more than a decade, biomedical researchers have been looking for better ways to deliver cancer-killing medication directly to tumors in the body.
Resurrecting an Abandoned Drug
Previously discarded drug shows promise in helping human cells in a lab dish fight off two different viruses.
Safer, Cheaper, Greener and More Efficient System for Organic Synthesis
The new medium not only supports organic synthesis it also produces considerably higher yields of product than pure organic solvents.
Fighting Prostate Cancer
Identifying the most promising compounds which can be used as medications for prostate cancer.
Collaboration to Develop Cancer Therapeutics
Major license agreement with Merck, enabled by Blavatnik Biomedical Accelerator, aims to develop therapy for most common form of acute leukemia.
Faster UVA Molecular Analysis Technology
There are people in the world – chemical engineers, astronomers, national defense scientists investigating an explosion – who need to know just what something is made of, down to the molecular level.
Scientists Synthesize Anti-Cancer Agent
A team led by Rice University synthetic organic chemist K.C. Nicolaou has developed a new process for the synthesis of a series of potent anti-cancer agents originally found in bacteria.
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
3,000+ scientific and medical posters
A library of 2,500+ scientific videos on LabTube
4,400+ scientific videos
Close
Premium CrownJOIN TECHNOLOGY NETWORKS PREMIUM FOR FREE!