Computational Drug Discovery and Design

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  1. Wu M, Akinleye A, Zhu X (2013) Novel agents
    for chronic lymphocytic leukemia. J Hematol
    Oncol 6:36

  2. Graf SA, Gopal AK (2016) Idelalisib for the
    treatment of non-Hodgkin lymphoma. Expert
    Opin Pharmacother 17:265–274

  3. Greenwell BI, Flowers CR, Blum KA et al
    (2017) Clinical use of PI3K inhibitors in
    B-cell lymphoid malignancies: today and
    tomorrow. Expert Rev Anticancer Ther 17
    (3):271–279. https://doi.org/10.1080/
    14737140.2017.1285702

  4. Somoza JR, Koditek D, Villasen ̃or AG et al
    (2015) Structural, biochemical, and biophysi-
    cal characterization of idelalisib binding to
    phosphoinositide 3-kinase δ. J Biol Chem
    290:8439–8446

  5. Davis AM, Teague SJ, Kleywegt GJ (2003)
    Application and limitations of X-ray crystallo-
    graphic data in structure-based ligand and drug
    design. Angew Chem Int Ed Engl
    42:2718–2736

  6. Sastry GM, Adzhigirey M, Day T (2013) Pro-
    tein and ligand preparation: parameters, proto-
    cols, and influence on virtual screening


enrichments. J Comput Aided Mol Des
27:221–234


  1. Blundell TL, Jhoti H, Abell C (2002) High-
    throughput crystallography for lead discovery
    in drug design. Nat Rev Drug Discov 1:45–54

  2. Moda TL, Torres LG, Carrara AE et al (2008)
    PK/DB: database for pharmacokinetic proper-
    ties and predictive in silico ADME models.
    Bioinformatics 24:2270–2271

  3. Clark DE (2005) Computational prediction of
    ADMET properties: recent developments and
    future challenges. In: Dixon DA (ed) Annual
    reports in computational chemistry, vol 1. Else-
    vier, Amsterdam, pp 133–151

  4. Waterbeemd H, Gifford E (2003) ADMET in
    silico modelling: towards prediction paradise?
    Nat Rev Drug Discov 2:192–204

  5. Roberts BC, Mancera RL (2008) Ligandpro-
    tein docking with water molecules. J Chem Inf
    Model 48:397–408

  6. Kirchmair J, Spitzer GM, Liedl KR (2011)
    Consideration of water and solvation effects in
    virtual screening. In: Sotriffer C (ed) Virtual
    screening: principles, challenges, and practical
    guidelines. Wiley-VCH Verlag, Weinheim


50 Ricardo N. dos Santos et al.

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