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Distinguish good and bad molecules

Chemistry.AI to analyze the brain activity of medicinal chemists

24-Nov-2017

Insilico Medicine

The experienced chemists try to distinguish AI generated molecules from real ones.

Insilico Medicine, a Baltimore-based next-generation artificial intelligence company specializing in the application of deep learning for drug discovery announced the launch of the first phase of the Chemistry.AI program. Chemistry.AI is a crowd-sourced platform for analyzing the brain's response of medicinal chemists to the molecules developed using artificial intelligence technologies and other expert medicinal chemists. The neuroscientific response is evaluated by analyzing the brain activity of the medicinal chemists using a ubiquitous mobile electroencephalography (EEG) device called EPOC+ produced by EMOTIV. EPOC+ also provides data about head motion and certain facial expressions. EMOTIV, the world leader in consumer EEG offers brain sensors and cloud-computing solutions to scale the collection and processing of behavioral and brain data that will be used together with eye-tracking and video monitoring techniques in the current project.

"Medicinal chemists with several years of experience have the ability to distinguish the good molecules from the bad ones just by looking at their structure or its numerical properties and various scores. Depending on their prior experience with the various types of chemistry, e.g. kinase chemistry or GPCR chemistry and their background, their assessment is often biased. With Chemistry.AI we are hoping to achieve two major goals: capture the tacit knowledge possessed by medicinal chemists and put the output of the molecules generated using AI to the test by some of the best human scientists in a version of a Turing test", said Alex Zhavoronkov, PhD, the founder of Insilico Medicine, Inc.

Medicinal chemistry is among one of the most important and intellectually-challenging professions on the planet. It takes decades of training and experience to learn the properties of the thousands of molecules and their effects on the biological systems, model organisms and diseases. Decisions made by the medicinal chemists affect the lives of billions of people and may result in the billions of dollars of gains or losses for the pharmaceutical companies.

Experienced medicinal chemists have the ability to accurately describe the properties and the possible effects of the molecule just by looking at its structure, as well as at the various numerical parameters.

They may favour certain molecular structures because of their experience with the hundreds of thousands of molecules they encountered previously and the emotional response to the molecule is usually biased and related to the molecules and the classes of molecules they are most familiar with.

Chemistry.AI will provide a platform for the medicinal chemists to look at the various classes of molecules and measure their brain activity and other physiological parameters during the exposure to the molecule.

"Using our mobile sensors and cloud computing solutions to better understand the brain activity of medicinal chemists, will provide unique insights on what distinguishes experts chemists from others, that no other methodology could", said Tan Le, CEO of EMOTIV.

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