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Small Molecules

Genenerative AI Models In Small Molecule Drug Discovery: The Open Challenge To Create A Unified Benchmark

   by Mostapha Benhenda    2886

Generative AI models in chemistry are increasingly popular in the research community, mainly, due to their interest for drug discovery applications. They generate virtual molecules with desired chemical and biological properties (more details in this blog post).

However, this flourishing literature still lacks a unified benchmark. Such benchmark would provide a common framework to evaluate and compare different generative models. Moreover, it would help to formulate best practices for this emerging industry of ‘AI molecule generators’: how much training data is needed, for how long the model should be trained, and so on.

[Interview] Adoption of AI-driven Tools By The Life Sciences Professionals: What Is Coming In 2018?

   by Andrii Buvailo    2116
[Interview] Adoption of AI-driven Tools By The Life Sciences Professionals: What Is Coming In 2018?

The previous year was rich in discussions and events one way or another related to potential applications of artificial intelligence (AI) advances for the benefit of drug discovery and development.

(Note: For the sake of simplicity, the term “AI” will be applied herein interchangeably with terms like “machine learning” (ML), “deep learning” (DL), “neural networks” (NN) etc., although conceptually, those terms are quite different in meaning. The term AI describes a field of computer science studying how to make a computer intelligent at doing something, while terms like ”machine learning”, “deep learning”, and “neural networks” relate to algorithms and methods by which it can be achieved.).

A Clear Example of AI Value For Drug Discovery Has Arrived

   by Andrii Buvailo    3752

With all the hot discussions (for instance, here, here, here and here) going on right now among medicinal chemists, pharmaceutical researchers, and data scientists as to what artificial intelligence (AI) means for the future of drug discovery, the life science world has divided into “AI-believers”, “AI-atheists”, and “AI-agnostics”.

It is useless to repeat what has been many times said about successes of AI in areas like natural language processing, image processing, pattern recognition and self-driving cars (here is the summary), but few of us knew if those sort of results (or any meaningful results at all) could possibly be achieved with such complex systems as biological organisms… Finally, however, a hint of hope arrived.   

A Brief Guide To Assay Technology For Efficient Drug Discovery -- Part 1

   by Alfred Ajami    2390

Effective drug discovery begins with the right assay, but the definition of "right" will shift as technology advances. More often than not, "right" is the product of tribal knowledge, namely the traditions of one's close peer group, study lineage and corporate culture. Instead, the right assay should be a fit-for-purpose application born of  a broader, continuously updated, and unbiased consensus. As Steve Hamilton, aka The Lab Man, at the Society for Laboratory Automation  and Screening (SLAS) has often stated in his blog posts, "developing assays – properly – is the cornerstone for life sciences R&D." 

Outsourcing AI For Drug Discovery: Independent Expertise Is Key To Avoid Overhyped Claims

   by Mostapha Benhenda    7466

Investments in artificial intelligence (AI) for drug discovery are surging. Big Pharmas are throwing big bucks at AI. Sanofi signed a 300 Million dollars deal with the Scottish AI startup Exscentia, and GSK did the same for 42 Million dollars. Also, the Silicon Valley VC firm Andreessen Horowitz launched a new 450 Million dollars bio investment fund, with one focus area in applications of AI to drug discovery.

In this craze, lots of pharma and biotech decision-makers wonder whether they should jump on the bandwagon, or wait and see.