The Coding of the Three-Dimensional Structure of Molecules by Molecular Transforms and Its Application to Structure-Spectra Correlations and Studies of Biological Activity
- 1 January 1996
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 36 (2), 334-344
- https://doi.org/10.1021/ci950164c
Abstract
No abstract availableKeywords
This publication has 19 references indexed in Scilit:
- Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray StructuresJournal of Chemical Information and Computer Sciences, 1994
- From atoms and bonds to three-dimensional atomic coordinates: automatic model buildersChemical Reviews, 1993
- The generation of 3D models of host-guest complexesAnalytica Chimica Acta, 1992
- Enumeration and classification of coronoid hydrocarbons. 10. Double coronoidsJournal of Chemical Information and Computer Sciences, 1990
- Simulation of infrared spectra: an infrared spectral simulation program (SIRS) which uses DARC topological substructuresJournal of Chemical Information and Computer Sciences, 1990
- Berechnung der Ladungsverteilung in konjugierten Systemen durch eine Quantifizierung des MesomeriekonzeptesAngewandte Chemie, 1985
- Residual electronegativity - an empirical quantification of polar influences and its application to the proton affinity of aminesTetrahedron Letters, 1983
- Iterative partial equalization of orbital electronegativity—a rapid access to atomic chargesTetrahedron, 1980
- Pattern Recognition in ChemistryLecture Notes in Chemistry, 1980
- Molecular transforms: a potential tool for structure-activity studiesJournal of the American Chemical Society, 1977