Neighborhood Behavior:  A Useful Concept for Validation of “Molecular Diversity” Descriptors

When searching for new leads, testing molecules that are too “similar” is wasteful, but when investigating a lead, testing molecules that are “similar” to the lead is efficient. Two questions then arise. Which are the molecular descriptors that should be “similar”? How much “similarity” is enough? T...

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Veröffentlicht in:	Journal of medicinal chemistry 1996-08, Vol.39 (16), p.3049-3059
Hauptverfasser:	Patterson, David E, Cramer, Richard D, Ferguson, Allan M, Clark, Robert D, Weinberger, Laurence E
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Biological and medical sciences Chemistry, Pharmaceutical - methods Drug Evaluation, Preclinical - methods General pharmacology Information Systems Medical sciences Pharmacology. Drug treatments Physicochemical properties. Structure-activity relationships Software Structure-Activity Relationship
Online-Zugang:	Volltext
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