Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published?

J Chem Inf Model. 2017 Nov 27;57(11):2741-2753. doi: 10.1021/acs.jcim.7b00295. Epub 2017 Nov 14.

Abstract

It is well-established that the number of publications of novel small molecule modulators, and their associated targets, has increased over the years. This work focuses on publishing trends over the years with a particular focus on the comparison between patents and scientific literature which is accessible via the ChEMBL and GOSTAR databases. More precisely, the patents and scientific literature associated with bioactive molecules and their target annotations have been compared to identify where novelty (in the meaning of the first modulator of a protein target) originated from. Comparing the published date of the first small molecule modulator published in literature and patents for a particular target (with either identical or different structure) shows that modulators are usually published in both scientific literature and in patents (45%), or in scientific literature alone (51%), but rarely in patents only. When looking at the time when first modulators are published in both sources, 65% of the time they are disseminated in literature first. Finally, when analyzing just the novel small molecule modulators, regardless of the protein targets they have been published with, those structures representing novel chemistry tend to be published in patents first 61% of the time.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Drug Discovery / methods*
  • Molecular Targeted Therapy*
  • Patents as Topic
  • Proteins / metabolism
  • Small Molecule Libraries / pharmacology*

Substances

  • Proteins
  • Small Molecule Libraries