Applications of Artificial Intelligence for Organic Chemistry: The DENDRAL Project

By R. K. Lindsay, Bruce G. Buchanan, E. Feigenbaum, J. Lederberg. 1980

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Citations in the corpus

Unsupervised Graph-basedWord Sense Disambiguation Using Measures of Word Semantic Similarity (2007, unknown): “These systems have been successfully applied to tasks such as medical diagnosis [5] and helping chemists identify unknown organic molecules [ 16 ].”
The Coming of Age of Artificial Intelligence in Medicine (2008, background): “Early AI in medicine (AIM) researchers had discovered the applicability of AI methods to life sciences, most visibly in the Dendral experiments [2] of the late 1960s and early 1970s, which brought together computer scientists (e.”
Solving the Multiple Instance Problem with Axis-Parallel Rectangles (1997, unknown): “Keywords: Machine learning; Drug design; Structure-activity relationships”
Multi-Instance Learning : A Survey (2004, background): “Key words: Learning from Examples; Multi-Instance Learning; Supervised Learning”
Searching molecular structure databases with tandem mass spectra using CSI:FingerID (2015, methodology): “Computational approaches for interpreting and predicting MS/MS data of small molecules date back to the 1960s (9): Due to the unavailability of molecular structure databases at that time, structure libraries were combinatorially generated and then “ searched ” using the experimental MS/MS data.”
Amplify scientific discovery with artificial intelligence (2014, background): “Also in the 1970s, Joshua Lederberg (another Nobel winner) and colleagues developed the DENDRAL system for analyzing mass spectrometry data in order to hypothesize molecular structures ( 2 ).”
Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification (2013, background): “For these cases, one approach to metabolite identification involves first predicting the MS or MS/MS spectrum for each candidate compound from its chemical structure (Heinonen et al. 2008; Wolf et al. 2010; Lindsay et al. 1980; Gasteiger et al. 1992).”
Artificial Intelligence For Natural Product Drug Discovery (2023, methodology): “Since as early as 1960, AI has been used to complement rule-based approaches in de novo identification of unknown compounds from MS data 41,42 .”