Combining docking-based comparative intermolecular contacts analysis and k-nearest neighbor correlation for the discovery of new check point kinase 1 inhibitors

Journal of Computer-Aided Molecular Design

Volumn 29, Issue 6, 2015, Pages 561-581

  Jaradat, Nour Jamal ^a   Khanfar, Mohammad A ^b   Habash, Maha ^c   Taha, Mutasem Omar ^b  

^a ZARQA UNIVERSITY   (Jordan)

^b UNIVERSITY OF JORDAN   (Jordan)

^c APPLIED SCIENCE PRIVATE UNIVERSITY   (Jordan)

Author keywords

Check point kinase 1; dbCICA; In silico mining; k nearest neighbor; Pharmacophore

Indexed keywords

CANCER CELLS; CELL DEATH; DISEASES; ENZYMES; MOTION COMPENSATION; NEAREST NEIGHBOR SEARCH; PATTERN RECOGNITION; QUALITY CONTROL; QUERY LANGUAGES;

CANCER CELLS; CELL CYCLE; CHECK POINT KINASE 1; CHECK POINTS; CONTACT ANALYSIS; DOCKING-BASED COMPARATIVE INTERMOLECULAR CONTACT ANALYSE; IN SILICO MINING; IN-SILICO; INTERMOLECULAR CONTACTS; PHARMACOPHORES;

LIGANDS;

AMINO ACID; CHECK POINT KINASE 1 INHIBITOR; PHOSPHOTRANSFERASE INHIBITOR; STAUROSPORINE; UNCLASSIFIED DRUG; CHECKPOINT KINASE 1; LIGAND; PROTEIN KINASE; PROTEIN KINASE INHIBITOR;

ALGORITHM; ARTICLE; BIOASSAY; BIOLOGICAL ACTIVITY; COMPUTER MODEL; CORRELATION ANALYSIS; CRYSTAL STRUCTURE; DRUG SCREENING; IC50; IN VITRO STUDY; K NEAREST NEIGHBOR; MOLECULAR DOCKING; MOLECULAR MODEL; NATIONAL HEALTH ORGANIZATION; PHARMACOPHORE; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RECEIVER OPERATING CHARACTERISTIC; VALIDATION STUDY; CHEMISTRY; DRUG DEVELOPMENT; HUMAN; METABOLISM; PRECLINICAL STUDY; PROCEDURES; REPRODUCIBILITY;

ALGORITHMS; DRUG DISCOVERY; DRUG EVALUATION, PRECLINICAL; HUMANS; INHIBITORY CONCENTRATION 50; LIGANDS; MOLECULAR DOCKING SIMULATION; PROTEIN KINASE INHIBITORS; PROTEIN KINASES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REPRODUCIBILITY OF RESULTS; ROC CURVE;

EID: 84930868857     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-015-9848-1     Document Type: Article

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