Virtual screening and computational optimization for the discovery of covalent prolyl oligopeptidase inhibitors with activity in human cells

Journal of Medicinal Chemistry

Volumn 55, Issue 14, 2012, Pages 6306-6315

  De Cesco, Stéphane ^a   Deslandes, Sébastien ^a   Therrien, Eric ^a   Levan, David ^a   Cueto, Mickaël ^a   Schmidt, Ralf ^b   Cantin, Louis David ^b   Mittermaier, Anthony ^a   Juillerat Jeanneret, Lucienne ^c   Moitessier, Nicolas ^a  

^a MCGILL UNIVERSITY   (Canada)

^b ASTRAZENECA   (United Kingdom)

^c UNIVERSITY INSTITUTE OF PATHOLOGY   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

1 (2 BENZYL 3 OXOISOINDOLINE 4 CARBONYL)PYRROLIDINE 2 CARBONITRILE; 2 BENZYL 3 OXOISOINDOLINE 4 CARBOXYLIC ACID; 2 BENZYL 7 (PYRROLIDINE 1 CARBONYL)ISOINDOLIN 1 ONE; DIPEPTIDYL PEPTIDASE IV; N BENZYL 1 (FURAN 2 YL)METHANAMINE; N BENZYL 2 (2 CYANOPYRROLIDINE 1 CARBONYL)BENZAMIDE; N BENZYL 2 (PIPERIDINE 1 CARBONYL)BENZAMIDE; N BENZYL 2 (PYRROLIDINE 1 CARBONYL)BENZAMIDE; PROLYL ENDOPEPTIDASE; PROLYL ENDOPEPTIDASE INHIBITOR; RECOMBINANT ENZYME; SEPRASE; UNCLASSIFIED DRUG;

ANIMAL CELL; ARTICLE; BINDING AFFINITY; COMPUTER PROGRAM; COVALENT BOND; ENZYME INHIBITION; HUMAN; HUMAN CELL; MOLECULAR DOCKING; NONHUMAN; PROTEIN DATABASE; PROTEIN METABOLISM; PROTEIN PROCESSING; REACTION OPTIMIZATION; SCREENING; STRUCTURE ACTIVITY RELATION; SYNTHESIS; VIRTUAL REALITY;

ANIMALS; CELL LINE, TUMOR; DRUG EVALUATION, PRECLINICAL; DRUG STABILITY; HUMANS; MICROSOMES, LIVER; MODELS, MOLECULAR; PROTEASE INHIBITORS; PROTEIN CONFORMATION; RATS; SERINE ENDOPEPTIDASES; STRUCTURE-ACTIVITY RELATIONSHIP; SUBSTRATE SPECIFICITY; USER-COMPUTER INTERFACE;

EID: 84864219812     PISSN: 00222623     EISSN: 15204804     Source Type: Journal    
DOI: 10.1021/jm3002839     Document Type: Article

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