Table 1 Key Milestones in Open Science for Cheminformatics
Year | Milestone | Description |
|---|---|---|
1980s | Proprietary Software Dominance | Commercial software like SYBYL and MDL tools dominate the field with closed access |
Late 1990s | Early Open-Source Projects | Introduction of JChemPaint, Jmol, Chemical Markup Language, and the Chemistry Development Kit (CDK) |
The early 2000s | Open Data Emergence | PubChem, NMRShiftDB, and InChI revolutionise chemical data sharing |
Mid-2000s | Blue Obelisk Movement | Advocacy for open data, open-source software, and open standards |
2010s | FAIR Principles & National Data Infrastructures | NFDI4Chem and other initiatives focus on long-term data accessibility and reproducibility |
2020s | AI & Machine Learning with Open Data | Increased integration of cheminformatics with AI, fueled by open databases and collaborative research |