Mini-fingerprints for virtual screening: Design principles and generation of novel prototypes based on information theory

SAR and QSAR in Environmental Research

Volumn 14, Issue 1, 2003, Pages 27-40

  Xue, L ^a   Godden, J W ^a   Bajorath, J ^a,b  

^a ALBANY MOLECULAR RESEARCH INC   (United States)

^b UNIVERSITY OF WASHINGTON   (United States)

Author keywords

Biological activity; Fingerprint design; Information theory; Molecular descriptors; Molecular similarity; Virtual screening

Indexed keywords

BIOACTIVITY; CLASSIFICATION (OF INFORMATION); COMPUTATION THEORY; DATABASE SYSTEMS; MOLECULES; PALMPRINT RECOGNITION;

BINARY FINGERPRINTS; DESCRIPTORS; DESIGN GENERATION; DESIGN PRINCIPLES; FINGERPRINT DESIGN; INFORMATION CONTENTS; MOLECULAR DESCRIPTORS; MOLECULAR SIMILARITY; SCREENING DESIGN; VIRTUAL SCREENING;

INFORMATION THEORY;

DRUG;

CHEMICAL STRUCTURE; COMPUTER INTERFACE; INFORMATION SYSTEM; POLLUTANT; REVIEW; STRUCTURE ACTIVITY RELATION;

ENVIRONMENTAL POLLUTANTS; INFORMATION MANAGEMENT; MOLECULAR STRUCTURE; PHARMACEUTICAL PREPARATIONS; STRUCTURE-ACTIVITY RELATIONSHIP; USER-COMPUTER INTERFACE;

EID: 0037313495     PISSN: 1062936X     EISSN: None     Source Type: Journal    
DOI: 10.1080/1062936021000058764     Document Type: Article

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