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Small Molecules


[Interview] The Current Status Of AI In Drug Discovery And Looking Forward Into 2018

   by Andrii Buvailo    4721
[Interview] The Current Status Of AI In Drug Discovery And Looking Forward Into 2018

Without a doubt, the area of artificial intelligence (AI) has been a sensation lately -- judging by the amount of hype around this topic. But the hype is not a guarantee of a real breakthrough, which is defined by facts and measurable achievements, not just loud statements.

The fact is, however, AI-driven systems managed to learn chess at a champion level in just 4 hours, and beat human champions in Jeopardy, and Go -- we all know that. And Facebook can recognize faces in a blurry photo where you are hanging out with a bunch of friends -- not worse than you (human) can do. You can try and see it for yourself anytime -- it works!

36 Web Resources For Target Hunting In Drug Discovery

   by Alfred Ajami, Andrii Buvailo    12689
36 Web Resources For Target Hunting In Drug Discovery

Choosing the right biological target or a combination of targets is a fundamental task for any successful drug discovery project. All the subsequent efforts -- be it a small molecule hit identification, lead optimization, pharmacokinetic studies, or a clinical trial -- will just be as effective, at the end of the day, as was the initial decision to choose one target or another.

How Many Drug Targets Are There? A Status Update Review

   by Alfred Ajami    3619
How Many Drug Targets Are There? A Status Update Review

The question is often raised, but the answer remains to be uncovered because the definition of drug "target" continues to evolve.  Historical conceptualization is focused on catalytic sites, substrate binding sites, or epigenetic modification sites. Current understanding that protein-protein interactions are druggable, along with the emerging realization that "nodes" in signaling pathways and biological networks themselves can be manipulated with small molecules in non-traditional ways, has opened up new targeting options. This review is intended to provide a status update, and you can also access a list of 36 actionable web resources for target hunting.

How CRISPR Transforms Modern Drug Discovery

   by Alfred Ajami    2745
How CRISPR Transforms Modern Drug Discovery

Consensus seems universal and the news about it flows literally by the minute over gene editing as a future therapy, complete with patent sagas and ethical conundrums. But at the bench, CRISPR's impact is also proving disruptive, and revolutionary, soon to irrevocably change the mechanics of drug discovery and pre-clinical development in multiple ways. One particular set of  CRISPR applications should be on every drug hunter's radar: disease relevant cellular reporter models manipulated to reflect disease phenotypes.

How To Hunt For Drugs In Dark Chemical Matter

   by Alfred Ajami    2695
How To Hunt For Drugs In Dark Chemical Matter

Pharma productivity has remained a daunting challenge, notably because R&D departments have been shuffled and reorganized over the last few years in attempts to revitalize the process. One trend, among multiple parallel tracks, has come into fashion. With millions of compounds in inventory, why not re-examine the ones that have consistently shown no activity in bioassays (and presumed are safe if inactive also in toxicological assays) rather than re-invent new ones? Enter the concept of exploring Dark Chemical Matter (DCM).