Computational Drug Discovery and Design

(backadmin) #1
(No. DST/INSPIRE Fellowship/2012/482) and Alagappa Uni-
versity for AURF (No. Ph.D./1122/AURF FELLOWSHIP/
2015) respectively.

References



  1. Song CM, Lim SJ, Tong JC (2009) Recent
    advances in computer-aided drug design.
    Brief Bioinform 10:579–591

  2. Clark DE, Pickett SD (2000) Computational
    methods for the prediction of ’drug-likeness’.
    Drug Discov Today 5:49–58

  3. Loving K, Alberts I, Sherman W (2010)
    Computational approaches for fragment-
    based andde novodesign. Curr Top Med
    Chem 10:14–32

  4. Moon JB, Howe WJ (1991) Computer design
    of bioactive molecules: a method for receptor-
    based de novo ligand design. Proteins
    11:314–328

  5. Joseph-McCarthy D (1999) Computational
    approaches to structure-based ligand design.
    Pharmacol Ther 84:179–191

  6. Aparoy P, Reddy KK, Reddanna P (2012)
    Structure and ligand based drug design stra-
    tegies in the development of novel 5- LOX
    inhibitors. Curr Med Chem 19:3763–3778

  7. Po-Ssu H, Boyken SE, Baker D (2016) The
    coming of age ofde novo protein design.
    Nature 537:320–327

  8. Schneider G, Fechner U (2005) Computer-
    basedde novodesign of drug-like molecules.
    Nat Rev Drug Discov 4:649–663

  9. Hartenfeller M, Schneider G (2011) Enabling
    future drug discovery byde novodesign. Wiley
    Interdiscip Rev Comput Mol Sci 1:742–759

  10. Butina D, Segall MD, Frankcombe K (2002)
    Predicting ADME propertiesin silico: meth-
    ods and models. Drug Discov Today 7:
    S83–S88

  11. Takeda S, Kaneko H, Funatsu K (2016)
    Chemical-space-basedde novodesign method
    to generate drug-like molecules. J Chem Inf
    Model 56:1885–1893

  12. Jain SK, Agrawal A, Stahl M, Schneider P
    (2004) De novo drug design: an overview.
    Indian J Pharm Sci 66:721–728

  13. Hilpert K, Ackermann J, Banner DW, Gast A,
    Gubernator K, Hadva ́ry P, Labler L, Mu ̈ller K,
    Schmid G, Tschopp TB, Waterbeemd HVD
    (1994) Design and synthesis of potent and
    highly selective thrombin inhibitors. J Med
    Chem 37:3889–3901

  14. Webber SE, Bleckman TM, Attard J, Deal JG,
    Kathardekar V, Welsh KM, Webber S, Janson


CA, Matthews DA, Smith WW, Freer ST, Jor-
dan SR, Bacquet RJ, Howland EF, Booth
CLJ, Ward RW, Hermann SM, White J,
Morse CA, Hilliard JA, Bartlett CA (1993)
Design of thymidylate synthase inhibitors
using protein crystal structures: the synthesis
and biological evaluation of a novel class of
5-substituted quinazolinones. J Med Chem
36:733–746


  1. Greer J, Erickson JW, Baldwin JJ, Varney MD
    (1994) Application of the three-dimensional
    structures of protein target molecules in
    structure-based drug design. J Med Chem
    37:1035–1054

  2. Baldwin JJ, Ponticello GS, Anderson PS,
    Christy ME, Murcko MA, Randall WC,
    Schwam H, Sugrue MF, Springer JP,
    Gautheron P, Grove J, Mallorga P, Viadert
    MP, McKeever BM, Navia MA (1989) Thie-
    nothiopyran-2-sulfonamides: novel topically
    active carbonic anhydrase inhibitors for the
    treatment of glaucoma. J Med Chem
    32:2510–2513

  3. Verlinde CL, Callens M, Van Calenbergh S,
    Van Aerschot A, Herdewijn P, Hannaert V,
    Michels PA, Opperdoes FR, Hol WG (1994)
    Selective inhibition of trypanosomal glyceral-
    dehyde-3-phosphate dehydrogenase by pro-
    tein structure-based design: toward new
    drugs for the treatment of sleeping sickness.
    J Med Chem 37:3605–3613

  4. Von Itzstein M, Wu WY, Kok GB, Pegg MS,
    Dyason JC, Jin B, Van Phan T, Smythe ML,
    White HF, Oliver SW, Colman PM, Varghese
    JN, Ryan DM, Woods JM, Bethell RC,
    Hotham VJ, Cameron JM, Penn CR (1993)
    Rational design of potent sialidase-based inhi-
    bitors of influenza virus replication. Nature
    363:418–423

  5. Diana GD, Treasurywala AM, Bailey TR,
    Oglesby RC, Pevear DC, Dutko FJ (1990) A
    model for compounds active against human
    Rhinovirus-14 based on X-ray crystallography
    data. J Med Chem 33:1306–1311

  6. Diana GD, Treasurywala A (1991) Design of
    compounds active against HRV-14. Drug
    News Perspect 4:517–523

  7. Schmidt JM, Mercure J, Tremblay GB,
    Page ́M, Kalbakji A, Feher M, Dunn-Dufault-
    R, Peter MG, Redden PR (2003)De novo


82 Venkatesan Suryanarayanan et al.

Free download pdf