2024/11/05 by Jürgen Bajorath · 1 voice · 1 citation
Computer Science · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Metabolomics and Mass Spectrometry Studies #Bioinformatics and Genomic Networks
paper · pdf · doi:10.1186/s13321-024-00922-0
openalex publication_date 2024/11/05 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/29
Over the past ~ 25 years, chemoinformatics has evolved as a scientific discipline, with a strong foundation in pharmaceutical research and scientific roots that can be traced back to the late 1950s. It covers a wide methodological spectrum and is perhaps best positioned in the greater context of chemical information science. Herein, the chemoinformatics discipline is delineated, characteristic (and partly problematic) features are discussed, and a global view of the field is provided, emphasizing key developments.