AbstractA bibliometric analysis based on the Science Citation Index Expanded was conducted to provide insights into the publication performance and research trend of quantitative structure‐activity relationship (QSAR) and quantitative structure‐property relationship (QSPR) from 1993 to 2012. The results show that the number of articles per year quadrupled from 1993 to 2006 and plateaued since 2007. Journal of Chemical Information and Modeling was the most prolific journal. The internal methodological innovations in acquiring molecular descriptors and modeling stimulated the articles’ increase in the research fields of drug design and synthesis, and chemoinformatics; while the external regulatory demands on model validation and reliability fueled the increase in environmental sciences. “Prediction endpoints”, “statistical algorithms”, and “molecular descriptors” were identified as three research hotspots. The articles from developed countries were larger in number and more influential in citation, whereas those from developing countries were higher in output growth rates.