Fuzzy molecular fragments in drug research

Pharmaceutical research, chemistry and biochemistry suffer from a special handicap — researchers are unable to see individual molecules directly. Current advanced experimental techniques can generate, at best, only blurry pictures of molecules. However, using a new ‘computational microscope’ method...

Full description

Saved in:
Bibliographic Details
Published inDrug discovery today Vol. 2; no. 4; pp. 132 - 137
Main Authors Mezey, Paul G., Duane Walker, P.
Format Journal Article
LanguageEnglish
Published Oxford Elsevier Ltd 01.04.1997
Elsevier Science
Subjects
Biological and medical sciences
General pharmacology
Medical sciences
Miscellaneous
Pharmacology. Drug treatments
Drug
Fuzzy system
Structure activity relation
Additive fuzzy density fragmentation approach
Imaging
Molecular model
Review
Electron density
Research and development
Online AccessGet full text

Cover

More Information
Summary:Pharmaceutical research, chemistry and biochemistry suffer from a special handicap — researchers are unable to see individual molecules directly. Current advanced experimental techniques can generate, at best, only blurry pictures of molecules. However, using a new ‘computational microscope’ method of quantum chemical, ab initio molecular imaging, based on an ‘additive fuzzy electron density fragment principle’ and a molecular electron density ‘Lego’ assembler density construction method, realistic detailed images of molecules can be generated. The authors describe how this method can be applied to both small and large molecules and indicate the features of the technique that are relevant to the process of drug discovery.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
ObjectType-Review-3
content type line 23
ISSN:1359-6446
1878-5832
DOI:10.1016/S1359-6446(97)01009-X