Table 1 The ten articles attracting the largest numbers of citations up to the end of 2020
From: Commentary: the first twelve years of the Journal of Cheminformatics
Hanwell MD et al. (2012) Avogadro: an advanced semantic chemical editor, visualization, and analysis platform | J Cheminform 4:17 (2697 citations) |
O’Boyle NM et al. (2011) Open Babel: an open chemical toolbox | J Cheminform 3:33 (2445 citations) |
Ru J et al. (2014) TCMSP: a database of systems pharmacology for drug discovery from herbal medicines | J Cheminform 6:13 (640 citations) |
Bikadi Z, Hazai E.(2009) Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock | J Cheminform 1:15 (327 citations) |
DeHaven CD et al. (2009) Organization of GC/MS and LC/MS metabolomics data into chemical libraries | J Cheminform 2:9 (319 citations) |
Ruttkies C et al. (2016) MetFrag relaunched: incorporating strategies beyond in silico fragmentation | J Cheminform 8:3 (276 citations) |
Bajusz D et al. (2015) Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations? | J Cheminform 7:20 (255 citations) |
Krstajic D et al. (2014) Cross-validation pitfalls when selecting and assessing regression and classification models | J Cheminform 6:10 (212 citations) |
Ertl P, Schuffenhauer A. (2009) Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions | J Cheminform 1:8 (200 citations) |
O'Boyle NM et al. (2011) Confab—Systematic generation of diverse low-energy conformers | J Cheminform 3:8 (188 citations) |