38 research outputs found
The natural analgesic conolidine targets the newly identified opioid scavenger ACKR3/CXCR7
Big Data from Pharmaceutical Patents: A Computational Analysis of Medicinal Chemists’ Bread and Butter
Multiple recent studies
have focused on unraveling the content
of the medicinal chemist’s toolbox. Here, we present an investigation
of chemical reactions and molecules retrieved from U.S. patents over
the past 40 years (1976–2015). We used a sophisticated text-mining
pipeline to extract 1.15 million unique whole reaction schemes, including
reaction roles and yields, from pharmaceutical patents. The reactions
were assigned to well-known reaction types such as Wittig olefination
or Buchwald–Hartwig amination using an expert system. Analyzing
the evolution of reaction types over time, we observe the previously
reported bias toward reaction classes like amide bond formations or
Suzuki couplings. Our study also shows a steady increase in the number
of different reaction types used in pharmaceutical patents but a trend
toward lower median yield for some of the reaction classes. Finally,
we found that today’s typical product molecule is larger, more
hydrophobic, and more rigid than 40 years ago