Circular fingerprints: Flexible molecular descriptors with applications from physical chemistry to ADME

IDrugs

Volumn 9, Issue 3, 2006, Pages 199-204

  Glen, Robert C ^a   Bender, Andreas ^a   Arnby, Catrin H ^b   Carlsson, Lars ^b   Boyer, Scott ^b   Smith, James ^c  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b ASTRAZENECA R AND D   (Sweden)

^c UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

ADME; ADME prediction; Circular fingerprints; Metabolism; Metabolism prediction; pKa prediction; Protonation state; Similarity searching; Virtual screening

Indexed keywords

AMIODARONE; AMITRIPTYLINE; ANGIOTENSIN 1 RECEPTOR ANTAGONIST; CYTOCHROME P450; DIPEPTIDYL CARBOXYPEPTIDASE INHIBITOR; DOPAMINE 2 RECEPTOR BLOCKING AGENT; FENTANYL; HYDROXYMETHYLGLUTARYL COENZYME A REDUCTASE INHIBITOR; LANSOPRAZOLE; NEW DRUG; PROSTAGLANDIN SYNTHASE INHIBITOR; PROTEIN KINASE C INHIBITOR; PROTEINASE INHIBITOR; SEROTONIN 1A AGONIST; SEROTONIN 3 ANTAGONIST; SEROTONIN UPTAKE INHIBITOR; SUBSTANCE P ANTAGONIST; THROMBIN INHIBITOR; THROMBOCYTE ACTIVATING FACTOR ANTAGONIST; THROMBOXANE A2 RECEPTOR BLOCKING AGENT;

ALGORITHM; ARTICLE; DRUG ABSORPTION; DRUG DISTRIBUTION; DRUG EXCRETION; DRUG EXPOSURE; DRUG HALF LIFE; DRUG INDUSTRY; DRUG METABOLISM; DRUG RESEARCH; DRUG SCREENING; DRUG STRUCTURE; DRUG TARGETING; HUMAN; NONHUMAN; PERFORMANCE; PHYSICAL CHEMISTRY; PREDICTION;

ALGORITHMS; COMPUTER-AIDED DESIGN; DRUG DESIGN; MODELS, BIOLOGICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PHARMACEUTICAL PREPARATIONS; PHARMACOKINETICS; STRUCTURE-ACTIVITY RELATIONSHIP; USER-COMPUTER INTERFACE;

EID: 33644963750     PISSN: 13697056     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (8)

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