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Small Molecules


[Interview] This Vancouver-based Startup Plans To Boost Drug Design With AI

   by Andrii Buvailo    672
[Interview] This Vancouver-based Startup Plans To Boost Drug Design With AI

Variational AI is a newly formed artificial intelligence (AI)-driven molecule discovery & drug design startup out of Vancouver, British Columbia, Canada. The company has developed Enki, an AI-powered small molecule discovery service. 

The founders of Variational AI are planning to build on top of their state-of-the-art expertise in machine learning, reflected in more than 40 research publications, including those presented at NIPS/NeurIPS, ICML, ICLR, CVPR, ICCV, and other top events in the area of artificial intelligence research.

Pharma Companies Join Forces to Train AI for Drug Discovery Using Blockchain

   by Andrii Buvailo    3223
Pharma Companies Join Forces to Train AI for Drug Discovery Using Blockchain

The newly organized research project “MELLODDY” (Machine Learning Ledger Orchestration for Drug Discovery), involving ten large pharma companies and seven technology providers, is that kind of deals which can catalyze a transition of the pharmaceutical industry to a new level -- a “paradigm shift”, as one might refer to it in terms of Thomas Kuhn’s “The Structure of Scientific Revolutions”.

The project aims at developing a state-of-the-art platform for collaboration, based on Owkin’s blockchain architecture technology, which would allow collective training of artificial intelligence (AI) algorithms using data from multiple direct pharmaceutical competitors, without exposing their internal know-hows and compromising their intellectual property -- for the collective benefit of everyone involved. 

"Hot" Research Areas in Drug Discovery - 2019

   by Andrii Buvailo    2496
"Hot" Research Areas in Drug Discovery - 2019

Things like gene editing, stem cells, immunotherapies and new types of biologics are now mega-trends in the pharmaceutical industry, widely covered in media, and I guess there is little doubt that biology is the next big thing in medicine. However, in this post I would like to outline several hot areas in small molecule drug discovery, suggesting a lot of untapped potential and investment prospects in this more “traditional” pharmaceutical research space.

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

   by Andrii Buvailo    1987
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.

Presenting a New Paradigm for Drug Discovery: Combining Computational Biophysics and AI through MatchMaker

   by Naheed Kurji    1348
Presenting a New Paradigm for Drug Discovery: Combining Computational Biophysics and AI through MatchMaker

In this Special Perspective, our fourth in an ongoing series, we will be presenting MatchMaker™, a novel deep proteome screening technology that we have developed and validated over the past 2 years to identify DTIs. MatchMaker builds on Cyclica’s passions of combining protein, chemistry, and genomic data, and augmenting it with high performance computing and algorithm development supported on the cloud.