Comparative analysis of machine learning methods in ligand-based virtual screening of large compound libraries

Combinatorial Chemistry and High Throughput Screening

Volumn 12, Issue 4, 2009, Pages 344-357

  Ma, Xiao H ^a   Jia, Jia ^a   Zhu, Feng ^a   Xue, Ying ^a,b   Li, Ze R ^a,b   Chen, Yu Z ^a,c  

^a NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

^b SICHUAN UNIVERSITY   (China)

^c Bioinformatics and Drug Design Group   (Singapore)

Author keywords

Activator; Adverse drug reaction; Agonist; Antagonist; Compound; Computer aided dug design; Drug; Drug discovery; Inhibitor; Molecule; Pharmacodynamics; Pharmacokinetics; Statistical learning methods; Toxicity; Toxicology; Virtual screening

Indexed keywords

ADENOSINE KINASE INHIBITOR; ALDOSE REDUCTASE INHIBITOR; ANGIOTENSIN 1 RECEPTOR ANTAGONIST; AROMATASE INHIBITOR; BLOOD CLOTTING FACTOR 10A INHIBITOR; CHEMOKINE RECEPTOR ANTAGONIST; CHOLINESTERASE INHIBITOR; CYCLIN DEPENDENT KINASE 2 INHIBITOR; CYCLOOXYGENASE 2 INHIBITOR; DIPEPTIDYL CARBOXYPEPTIDASE INHIBITOR; DOPAMINE 2 RECEPTOR BLOCKING AGENT; ENKEPHALINASE INHIBITOR; HYDROXYMETHYLGLUTARYL COENZYME A REDUCTASE INHIBITOR; MONOAMINE OXIDASE INHIBITOR; MUSCARINIC M1 RECEPTOR AGONIST; N METHYL DEXTRO ASPARTIC ACID RECEPTOR BLOCKING AGENT; NITRIC OXIDE SYNTHASE INHIBITOR; PHOSPHODIESTERASE V INHIBITOR; PHOSPHOLIPASE A2 INHIBITOR; PHOSPHOLIPASE C INHIBITOR; PROTEIN KINASE C INHIBITOR; PROTEINASE INHIBITOR; RNA DIRECTED DNA POLYMERASE INHIBITOR; SEROTONIN 1A ANTAGONIST; SEROTONIN 3 ANTAGONIST; SEROTONIN UPTAKE INHIBITOR; SUBSTANCE P ANTAGONIST; THROMBIN INHIBITOR; THYMIDYLATE SYNTHASE INHIBITOR; UNINDEXED DRUG;

ANALYTIC METHOD; ARTIFICIAL NEURAL NETWORK; COMPARATIVE STUDY; DECISION TREE; FEASIBILITY STUDY; HIGH THROUGHPUT SCREENING; INTERMETHOD COMPARISON; MACHINE LEARNING; PHARMACODYNAMICS; PHARMACOKINETICS; PHARMACOPHORE; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REVIEW; SUPPORT VECTOR MACHINE; TOXICOKINETICS; VIRTUAL SCREENING;

ARTIFICIAL INTELLIGENCE; COMPUTER SIMULATION; DRUG EVALUATION, PRECLINICAL; DRUG INTERACTIONS; LIGANDS; PHARMACEUTICAL PREPARATIONS; SMALL MOLECULE LIBRARIES; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 66249088724     PISSN: 13862073     EISSN: None     Source Type: Journal    
DOI: 10.2174/138620709788167944     Document Type: Review

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