Concepedia

The cytotoxicity of ortho alkyl substituted 4-X-phenols: A QSAR based on theoretical bond lengths and electron densities

R. Loader, Naval Singh, Patrick J. O’Malley, Paul L. A. Popelier

Bioorganic & Medicinal Chemistry Letters · 2005 · 39 citations · 26 references

Concepts

PharmacyChemistryMedicinal ChemistryDrug DiscoveryOrganic ChemistryStructure-activity RelationshipsChemical Space ExplorationLead Compound DesignLigand BindingMolecular Orbital TheoryQuantitative Structure-activity RelationshipsStructure-activity Relationship AnalysisBond LengthsChemical Structure-activity RelationshipsComputational Structure-activity ModelingMedicinal Chemistry ApplicationsMolecular Property-based Toxicity Prediction

References

26

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

Michael J. S. Dewar, Eve G. Zoebisch, Eamonn F. Healy et al. · Journal of the American Chemical Society · 1985 · 13.1K citations

Natural Sciences, Chemistry, Physics +10

Alexander Golbraikh, Alexander Tropsha · Journal of Molecular Graphics and Modelling · 2002 · 3.7K citations

How similar is a molecule to another? An electron density measure of similarity between two molecular structures

Ramon Carbó‐Dorca, Luis Leyda, Mariano Arnau · International Journal of Quantum Chemistry · 1980 · 695 citations

Natural Sciences, Chemistry, Computational Chemistry +14

Substituent effects on the stabilities of phenoxyl radicals and the acidities of phenoxyl radical cations

F. G. Bordwell, Jin‐Pei Cheng · Journal of the American Chemical Society · 1991 · 461 citations

Natural Sciences, Chemistry, Analytical Chemistry +10

Quantitative structure–activity relationships (QSARs) in toxicology: a historical perspective

T.W. Schultz, M Cronin, John D. Walker et al. · Journal of Molecular Structure THEOCHEM · 2003 · 247 citations

Pharmacy, Chemistry, Toxicology +12