Assessing molecular similarity/diversity of chemical structures by FT-IR spectroscopy
- 31 January 2001
- journal article
- research article
- Published by Elsevier BV in Journal of Pharmaceutical and Biomedical Analysis
- Vol. 24 (4), 613-627
- https://doi.org/10.1016/s0731-7085(00)00437-4
Abstract
No abstract availableKeywords
This publication has 20 references indexed in Scilit:
- Molecular diversity and its analysisDrug Discovery Today, 1999
- Automatic classification of infrared spectra using a set of improved expert-based featuresAnalytica Chimica Acta, 1999
- Molecular Diversity and Representativity in Chemical DatabasesJournal of Chemical Information and Computer Sciences, 1998
- Computer-assisted IR spectra prediction — linked similarity searches for structures and spectraAnalytica Chimica Acta, 1997
- Assessing the ability of chemical similarity measures to discriminate between active and inactive compoundsMolecular Diversity, 1996
- Ultraviolet absorption characteristics and calculated semi-empirical parameters as chemical descriptors in multivariate modelling of polychlorinated biphenylsJournal of Chemometrics, 1996
- Clustering of chemical structures on the basis of two-dimensional similarity measuresJournal of Chemical Information and Computer Sciences, 1992
- A neural network approach to infrared spectrum interpretationMicrochimica Acta, 1990
- Hierarchical tree based storage, retrieval, and interpretation of infrared spectraAnalytical Chemistry, 1985
- Pattern recognition of Fourier transform infrared spectra of organic compoundsAnalytical Chemistry, 1984