Computational methods for the design of potent aromatase inhibitors

Expert Opinion on Drug Discovery

Volumn 8, Issue 4, 2013, Pages 395-409

  Favia, Angelo Danilo ^a,b   Nicolotti, Orazio ^a   Stefanachi, Angela ^a   Leonetti, Francesco ^a   Carotti, Angelo ^a  

^a UNIVERSITY OF BARI   (Italy)

^b Roche RandD Center China Ltd   (China)

Author keywords

Aromatase inhibitors; Breast cancer; Endocrine therapy; Enhanced sampling methods; Flexible docking; GPU; Homology modeling; Ligand based and structure based design; Molecular dynamics; Pharmacophore mapping; Virtual screening

Indexed keywords

AMINOGLUTETHIMIDE; ANASTROZOLE; AROMATASE INHIBITOR; CYTOCHROME P450; EXEMESTANE; FADROZOLE; FORMESTANE; LETROZOLE; LIAROZOLE; VOROZOLE;

BREAST CANCER; CRYSTAL STRUCTURE; CYTOTOXICITY; DRUG DESIGN; DRUG SAFETY; DRUG STRUCTURE; ENZYME INHIBITION; HUMAN; HYDROGEN BOND; HYDROPHOBICITY; IC 50; IN VITRO STUDY; IN VIVO STUDY; MOLECULAR DOCKING; NONHUMAN; PHARMACOPHORE; PRIORITY JOURNAL; REVIEW; STRUCTURE ACTIVITY RELATION; X RAY DIFFRACTION;

ANTINEOPLASTIC AGENTS, HORMONAL; AROMATASE INHIBITORS; BREAST NEOPLASMS; COMPUTER SIMULATION; DRUG DESIGN; DRUG SCREENING ASSAYS, ANTITUMOR; ESTROGENS; FEMALE; HUMANS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84875395784     PISSN: 17460441     EISSN: 1746045X     Source Type: Journal    
DOI: 10.1517/17460441.2013.768983     Document Type: Review

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