Introducing the 'active search' method for iterative virtual screening

Journal of Computer-Aided Molecular Design

Volumn 29, Issue 4, 2015, Pages 305-314

  Garnett, Roman ^a   Gärtner, Thomas ^a,b   Vogt, Martin ^a   Bajorath, Jürgen ^a  

^a UNIVERSITY OF BONN   (Germany)

^b FRAUNHOFER IAIS   (Germany)

Author keywords

Active search; Bayesian decision theory; Iterative virtual screening

Indexed keywords

DECISION THEORY;

ACTIVE COMPOUNDS; ACTIVE SEARCH METHOD; ACTIVE SEARCHES; BAYESIAN DECISION THEORY; COMPOUND SCREENINGS; ITERATIVE VIRTUAL SCREENING; RANK TEST; RANKING PROCEDURES; SIMILARITY SEARCHING; VIRTUAL SCREENING;

ITERATIVE METHODS;

ACETYLCHOLINESTERASE; ADENOSINE A1 RECEPTOR; ADENOSINE A2B RECEPTOR; ADENOSINE KINASE; ALDEHYDE REDUCTASE; ALPHA 1A ADRENERGIC RECEPTOR; ALPHA 2A ADRENERGIC RECEPTOR; ANDROGEN RECEPTOR; ARACHIDONATE 5 LIPOXYGENASE; AROMATASE; CALPAIN 1; CANNABINOID 1 RECEPTOR; CANNABINOID 2 RECEPTOR; CARBONATE DEHYDRATASE I; CARBONATE DEHYDRATASE II; CARBONATE DEHYDRATASE IX; CASPASE 3; CATHEPSIN K; CATHEPSIN L; CATHEPSIN S; CHECKPOINT KINASE 1; CHOLINESTERASE; CORTICOTROPIN RELEASING FACTOR RECEPTOR 1; CYCLIN DEPENDENT KINASE 1; CYCLIN DEPENDENT KINASE 2; CYCLOOXYGENASE 2; DIHYDROFOLATE REDUCTASE; DIPEPTIDYL CARBOXYPEPTIDASE; DIPEPTIDYL PEPTIDASE IV; DOPAMINE 1 RECEPTOR; LIGAND;

ACTIVE SEARCH APPROACH; ARTICLE; BAYES THEOREM; CHEMICAL STRUCTURE; CLASSIFIER; EXPLORATORY BEHAVIOR; HIGH THROUGHPUT SCREENING; LIGAND BASEDVIRTUAL SCREENING; METHODOLOGY; PRIORITY JOURNAL; SCREENING; DRUG DEVELOPMENT; FACTUAL DATABASE; HUMAN; PROCEDURES;

BAYES THEOREM; DATABASES, FACTUAL; DRUG DISCOVERY; HUMANS; LIGANDS;

EID: 84925482485     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-015-9832-9     Document Type: Article

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