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Big Data

Section: New Tools, Products and Technologies     View all sections


Chemchart Enterprise: an Intelligent Platform for Chemical Data Management

   by TJ Bozada    226
Chemchart Enterprise: an Intelligent Platform for Chemical Data Management

Chemical data management is an important process to a number of industries, especially those engaged in manufacturing or research and development.  Unfortunately, chemical data is as unwieldy to manage as it is important.  This is for a variety of reasons, but the biggest contributing factor is the sheer amount of data available to the public and managed by an enterprise.  For decades, chemical data has been recorded in paper, and then excel sheets, and now databases.  While efforts have been made to homogenize, or at least centralize this data, there is not one single solution for indexing and searching the wide variety of data types, and sources, managed by an individual enterprise.  Chemchart Enterprise changes this paradigm by combining the flexibility of big data with the precision of machine learning, providing a single solution for managing the entire organization chemical space.

Confluence of Technologies Can Bring “Virtual Pharmacology” to the Next Level

   by Andrii Buvailo    1351
Confluence of Technologies Can Bring “Virtual Pharmacology” to the Next Level

In 1970-80s, the idea of virtual screening was regarded as a conceptual way to substitute costly and time-consuming experimental “screen-everything-you-have” approaches with a much faster and cheaper predictive modelling to cherry-pick only the best molecules for subsequent synthesis and validation in a lab. A great number of computational tools and approaches emerged, aiming at “pre-screening” new promising molecules, so called “hits”, or augmenting experimental screening programs to optimize efforts.

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

   by Andrii Buvailo    2956
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.

36 Web Resources For Target Hunting In Drug Discovery

   by Alfred Ajami, Andrii Buvailo    11596

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.