Neighborhood-Based Prediction of Novel Active Compounds from SAR Matrices

The SAR matrix data structure organizes compound data sets according to structurally analogous matching molecular series in a format reminiscent of conventional R-group tables. An intrinsic feature of SAR matrices is that they contain many virtual compounds that represent unexplored combinations of...

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Veröffentlicht in:	Journal of chemical information and modeling 2014-03, Vol.54 (3), p.801-809
Hauptverfasser:	Gupta-Ostermann, Disha, Shanmugasundaram, Veerabahu, Bajorath, Jürgen
Format:	Artikel
Sprache:	eng
Schlagworte:	Biochemistry Chemical compounds Databases, Factual Deoxyribonucleic acid DNA Drug Discovery Humans Models, Biological Small Molecule Libraries - chemistry Small Molecule Libraries - pharmacology Structure-Activity Relationship
Online-Zugang:	Volltext
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