Chemspace and ChemAlive (the largest repository of quantum chemical data, a Contract Research Company that develops software products to obtain accurate and reliable data on molecular properties, synthetic reactions, verification of molecules using quantum chemistry), announced the launch of the collaboration to provide accurate molecular structural information about commercial small molecules.
Recently D.G.Brown and J.Boström of AstraZeneca published an insightful analysis, where they reviewed lead generation research strategies behind 66 small molecule clinical candidates published over 2016-2017 in Journal of Medicinal Chemistry.
Below is a brief summary of some key statistics and ideas outlined in the work (I encourage reading the original paper, it contains a ton of valuable insights and a strong list of references).
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.
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."
Immunotherapies are hot property. Immuno-oncology is the crown jewel. But the road to riches, and more importantly cancer cures, is now crowded and full of potholes. Drug hunters need to look ahead, beyond the discovery process itself, to the reality of the many impediments that will confront drug candidates as they proceed towards the clinic in today's landscape. Here, I present three insights from current events, the third one taking a contrarian position.