Computational Drug Discovery and Design

(backadmin) #1

Acknowledgments


The author thanks CONICET and University of La Plata, where he
holds permanent positions.

References



  1. Klabunde T, Everts A (2005) GPCR antitarget
    modeling: pharmacophore models for biogenic
    amine binding GPCRs to avoid GPCR-
    mediated side effects. Chembiochem
    6:876–889

  2. Raschi E, Vasina V, Poluzzi E, De Ponti F
    (2008) The hERG Kþchannel: target and
    antitarget strategies in drug development.
    Pharmacol Res 57:181–195

  3. Crivori P (2008) Computational models for
    P-glycoprotein substrates and inhibitors. In:
    Vaz RJ, Klabunde T (eds) Anti-targets: predic-
    tion and prevention of drug side effects. Wiley-
    VCH, Weinheim

  4. Zamora I (2008) Site of metabolism predic-
    tions: facts and experiences. In: Vaz RJ, Kla-
    bunde T (eds) Anti-targets: prediction and
    prevention of drug side effects. Wiley-VCH,
    Weinheim

  5. Hartenfeller M, Schneider G (2011) De novo
    drug design. Methods Mol Biol 672:299–323

  6. Nicolaou CA, Brown N (2013) Multi-
    objective optimization methods in drug
    design. Drug Discov Today Technol 10:e427-
    e435

  7. Talevi A (2016) Tailored multi-target agents.
    Applications and design considerations. Curr
    Pharm Des 22:3164–3170

  8. Lipinski CA, Lombardo F, Dominy BW, Fee-
    ney PJ (1997) Experimental and computa-
    tional approaches to estimate solubility and
    permeability in drug discovery and develop-
    ment settings. Adv Drug Deliv Rev 23:3–25

  9. Pajouhesh H, Lenz GR (2005) Medicinal
    chemical properties of successful central ner-
    vous system drugs. NeuroRx 2:542–553

  10. Gupta S, Kesarla R, Omri A (2013) Formula-
    tion strategies to improve the bioavailability of
    poorly absorbed drugs with special emphasis
    on self-emulsifying systems. ISRN Pharm
    2013(848043)

  11. Miller DC, Klute W, Calabrese A, Brown AD
    (2009) Optimising metabolic stability in lipo-
    philic chemical space: the identification of a
    metabolic stable pyrazolopyrimidine CRF-1
    receptor antagonist. Bioorg Med Chem Lett
    19:6144–6147

  12. Wager TT, Hou X, Verhoest PR, Villalobos A
    (2010) Moving beyond rules: the development
    of a central nervous system multiparameter
    optimization (CNS MPO) approach to enable
    alignment of druglike properties. ACS Chem
    Neurosci 1:435–449

  13. He X (2009) Integration of physical, chemical,
    mechanical and biopharmaceutical properties
    in solid dosage oral form development. In:
    Qiu Y, Chen Y, Zhang GGZ, Liu L, Porter
    WR (eds) Developing solid dosage oral forms:
    pharmaceutical theory and practice, 1st edn.
    Academic press, Burlington

  14. Gashaw I, Ellinghaus P, Sommer A, Asadullah
    K (2011) What makes a good drug target.
    Drug Discov Today 16:1037–1043

  15. Knowles J, Gromo G (2003) Target selection in
    drug discovery. Nat Rev Drug Discov 2:63–69

  16. Schmidtke P, Barril X (2010) Understanding
    and predicting druggability. A high-
    throughput method for detection of drug
    binding sites. J Med Chem 53:5858–5867

  17. Yuan Y, Pei J, Lai L (2013) Binding site detec-
    tion and druggability prediction of protein tar-
    gets for structure-based drug design. Curr
    Pharm Des 19:2326–2333

  18. Barril X (2013) Druggability predictions:
    methods, limitations and applications. WIREs
    Comput Mol Sci 3:327–338

  19. Smith RB (2011) Repositioned drugs: inte-
    grating intellectual property and regulatory
    strategies. Drug Discov Today Ther Strateg
    8:131–137

  20. Novac N (2013) Challenges and opportunities
    of drug repositioning. Trends Pharmacol Sci
    34:267–272

  21. Szymanski P, Markowicz M, Mikiciuk-Olasik E
    (2012) Adaptation of high-throughput screen-
    ing in drug discovery - toxicological screening.
    Int J Mol Sci 13:427–452

  22. Harris CJ, Hill RD, Sheppard DW, Slater MJ,
    Stouten PF (2011) The design and application
    of target-focused compound libraries. Comb
    Chem High Throughput Screen 14:521–531

  23. Welsch ME, Snyder SA, Stockwell BR (2010)
    Privileged scaffolds for library design and drug
    discovery. Curr Opin Chem Biol 14:347–361


Computer-Aided Drug Design 17
Free download pdf