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Topic: ‘Small Molecules’


ConstruQt - a Reliable Molecular Structure Predictor in the Cloud

   by Peter Jarowski    59
ConstruQt - a Reliable Molecular Structure Predictor in the Cloud

Since August Kekulé’s proposal for the tetrahedral configuration of carbon or his more famous realization that benzene was a cyclic molecule, a snake biting its tale, molecular structure has been the leading consideration for the design of new molecules as drugs or performance materials. For the former, it is said that 70% of drug design is based on molecular shape with the remainder attributed to electrostatic or non-bonded interactions.

Structural chemistry began around the 1860 with these dual assignments by Kekulé but it wasn’t until one hundred years later with Allinger’s initial force field approaches that the first classical molecular mechanics (MM) models became available to make computer-assisted prediction of molecular structure. These models themselves are based on principles derived by Robert Hooke, a contemporary of Isaac Newton, in the mid 17th century with additional layers from van der Waals (19th century) etc.

How Big Pharma Adopts AI To Boost Drug Discovery

   by Andrii Buvailo    16271

(Last updated 08.10.2018)

The type of artificial intelligence (AI) which scares some of the greatest minds, like Elon Musk and Stephen Hawking, is called “general artificial intelligence” -- the one which can “think” pretty much like humans do, and which can quickly evolve into a dangerous “superintelligence”. There is a notion that it might be invented in the nearest decades, but today we are definitely not there yet. The AI which is making headlines these days is a “narrow artificial intelligence”, a limited type of machine “intelligence” able to solve only a specific task or a group of tasks. It can’t go anywhere beyond specifics of the problem for which it is designed, so apparently, it will not hurt anyone in the nearest time. But already now it can provide meaningful practical results on those narrow tasks, like natural language processing, image recognition, controlling self-driving cars, and helping develop new drugs more efficiently. With the ability to find hidden and unintuitive patterns in vast amounts of data in ways that no human can do, AI represents a considerable promise to transform many industries, including pharma and biotech.  

19 Online Marketplaces Facilitating Life Science Research

   by Andrii Buvailo    9896
19 Online Marketplaces Facilitating Life Science Research

(Last updated: 23.08.2018)

Online marketplaces are websites with a “many-to-many” business logic. They can host multiple suppliers trading with multiple buyers via different e-commerce tools available as a part of a website functionality.

Why are online marketplaces great?

Online marketplaces can provide a substantial added value to its users. For example, buyers can quickly compare and select better offerings without the need to research multiple websites and surf online for price comparisons or product specifications. Additionally, marketplaces bring more transparency, trust, and standardization to the whole process of sourcing.

Navigating In REAL Chemical Space To Find Novel Medicines (Now 3.8 Billion Molecules)

   by Andrii Buvailo    2203
Navigating In REAL Chemical Space To Find Novel Medicines (Now 3.8 Billion Molecules)

[Latest update: 27.07.2018]

February 6 2018 will be marked in history as the day when an automobile embarked on a million year trip into far space. On that day, Falcon Heavy, the 230ft megarocket, successfully launched from Cape Canaveral, Florida, bringing on board Elon Musk’s personal Tesla Roadster with a crash test dummy called 'Starman' strapped into the driver's seat.

"The imagery of it is something that's going to get people excited around the world." says Elon Musk, a guy who literally revolutionized the area of space travel having developed and successfully tested first reusable rockets in the aerospace history, opening new horizons for cosmos explorations.

While advances in aeronautics are making news headlines daily, a much quieter scientific revolution is also happening in the area of “chemical space” explorations -- the one which might soon uncover novel medicines to cure diseases.

Will Biologics Surpass Small Molecules In The Pharma Race?

   by Andrii Buvailo    3634
Will Biologics Surpass Small Molecules In The Pharma Race?

The first biologics drug, humanized insulin (5.8 kDa), became available in 1982 following the advent of biotechnology, and it marked a new era in pharmaceutical industry. Modern advances in biotechnology permit large-scale syntheses of biologics in a more or less cost-effective manner. Having once started with large peptides and recombinant proteins, biologics nowadays include a wide range of other entities, such as antibodies, monoclonal antibodies, and more recently, nanobodies and related objects, soluble receptors, recombinant DNA, antibody-drug conjugates (ADCs), fusion proteins, immunotherapeutics, and synthetic vaccines.