Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures

Substructural fragments are proposed as a simple and safe way to encode molecular structures in a matrix containing the occurrence of fragments of a given type. The knowledge retrieved from QSPR modelling can also be stored in that matrix in addition to the information about fragments. Complex supra...

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Veröffentlicht in:	Journal of computer-aided molecular design 2005-09, Vol.19 (9-10), p.693-703
Hauptverfasser:	Varnek, A, Fourches, D, Hoonakker, F, Solov'ev, V P
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical reactions Computer Simulation Density Fragments Hydrogen Bonding Macromolecular Substances Mathematical models Matrices Models, Chemical Molecular Structure Organic compounds Quantitative Structure-Activity Relationship Searching Similarity Solubility Thermodynamics Water
Online-Zugang:	Volltext
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