Combining dyad protonation and active site plasticity in BACE-1 structure-based drug design

Journal of Chemical Information and Modeling

Volumn 52, Issue 5, 2012, Pages 1079-1085

  Kacker, Puneet ^a   Masetti, Matteo ^b   Mangold, Martina ^c   Bottegoni, Giovanni ^a   Cavalli, Andrea ^a,b  

^a ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

^b UNIVERSITY OF BOLOGNA   (Italy)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DYNAMICS; NEURODEGENERATIVE DISEASES; PROTONATION; QUANTUM THEORY; VIRTUAL ADDRESSES;

ALZHEIMER'S DISEASE; CONFORMATIONAL ENSEMBLE; CONFORMATIONAL FLEXIBILITY; DRUG DISCOVERY; PROTONATION STATE; QUANTUM-MECHANICAL CALCULATION; STRUCTURE BASED DRUG DESIGNS; VIRTUAL LIGAND SCREENING;

DIAGNOSIS;

ASPARTIC PROTEINASE; BACE1 PROTEIN, HUMAN; PROTON; SECRETASE;

CHEMICAL STRUCTURE; CHEMISTRY; DRUG DESIGN; ENZYME ACTIVE SITE; HUMAN; LETTER; QUANTUM THEORY; STRUCTURE ACTIVITY RELATION;

AMYLOID PRECURSOR PROTEIN SECRETASES; ASPARTIC ACID ENDOPEPTIDASES; CATALYTIC DOMAIN; DRUG DESIGN; HUMANS; MODELS, MOLECULAR; PROTONS; QUANTUM THEORY; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84861486038     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci200366z     Document Type: Article

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