Topological quantum similarity indices based on fitted densities: Theoretical background and QSPR application

Journal of Chemical Information and Modeling

Volumn 45, Issue 2, 2005, Pages 321-326

  Gallegos, Anna ^a   Gironés, Xavier ^b  

^a UNIVERSITY OF GIRONA   (Spain)

^b ASTRAZENECA R AND D   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; CHEMICAL BONDS; FUNCTIONS; GRAPH THEORY; QUANTUM THEORY; TOPOLOGY; TOXICITY;

ELECTRON DISTRIBUTIONS; MOLECULAR GRAPH THEORY; QUANTUM SIMILARITY MEASURES (QSM); TOPOLOGICAL INDICES;

MOLECULAR STRUCTURE;

EID: 18344380128     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci049721y     Document Type: Article

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29. The conformational analysis has been performed using Scitegic Pipeline Pilot, creating a protocol containing a molecular reader, a 3D generator, a 3D conformer generator, and a simple energy evaluator. Further details on Pipeline Pilot software can be found on the web at http://www.scitegic.com (last accessed on July 2004).
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