KY (2016) Small molecule inhibitors of the
Dishevelled-CXXC5 interaction are new drug
candidates for bone anabolic osteoporosis therapy. EMBO Mol Med 8(4):375–387. https://
doi.org/10.15252/emmm.201505714
45. AccelrysSoftware Discovery Studio. San Diego,
CA
46. Choi J, Ma S, Kim HY, Yun JH, Heo JN,
Lee W, Choi KY, No KT (2016) Identification
of small-molecule compounds targeting the
dishevelled PDZ domain by virtual screening
and binding studies. Bioorg Med Chem 24
(15):3259–3266. https://doi.org/10.1016/j.
bmc.2016.03.026
47. Ma S, Choi J, Jin X, Kim HY, Yun JH, Lee W,
Choi KY, No KT (2018) Discovery of a smallmolecule inhibitor of Dvl-CXXC5 interaction
by computational approaches. J Comput Aided
Mol Des 32(5):643–655. https://doi.org/10.
1007/s10822-018-0118-x
48. Shan J, Zhang X, Bao J, Cassell R, Zheng JJ
(2012) Synthesis of potent dishevelled PDZ
domain inhibitors guided by virtual screening
and NMR studies. Chem Biol Drug Des 79
(4):376–383.
https://doi.org/10.1111/j.
1747-0285.2011.01295.x
49. Hori K, Ajioka K, Goda N, Shindo A,
Takagishi M, Tenno T, Hiroaki H (2018) Discovery of potent disheveled/Dvl inhibitors
using virtual screening optimized with
NMR-based docking performance index.
Front Pharmacol 9:983. https://doi.org/10.
3389/fphar.2018.00983
50. Jones G, Willett P, Glen R, Leach A, Taylor R
(1997) Development and validation of a
genetic algorithm for flexible docking. J Mol
Biol 267(3):727–748. https://doi.org/10.
1006/jmbi.1996.0897
51. Verdonk ML, Cole JC, Hartshorn MJ, Murray
CW, Taylor RD (2003) Improved proteinligand docking using GOLD. Proteins 52
(4):609–623. https://doi.org/10.1002/prot.
10465
52. Cartier-Michaud A, Bailly AL, Betzi S, Shi X,
Lissitzky JC, Zarubica A, Serge ´ A, Roche P,
Lugari A, Hamon V, Bardin F, Derviaux C,
Lembo F, Audebert S, Marchetto S,
Durand B, Borg JP, Shi N, Morelli X,
Aurrand-Lions M (2017) Genetic, structural,
and chemical insights into the dual function of
GRASP55 in germ cell Golgi remodeling and
JAM-C polarized localization during spermatogenesis. PLoS Genet 13(6):e1006803.
https://doi.org/10.1371/journal.pgen.
1006803
53. Jain AN (2003) Surflex: fully automatic flexible
molecular docking using a molecular similaritybased search engine. J Med Chem 46
(4):499–511. https://doi.org/10.1021/jm.
020406h
54. Petta I, Lievens S, Libert C, Tavernier J, De
Bosscher K (2016) Modulation of proteinprotein interactions for the development of
novel therapeutics. Mol Ther 24(4):707–718.
https://doi.org/10.1038/mt.2015.214
55. Ivanov AA, Revennaugh B, Rusnak L,
Gonzalez-Pecchi V, Mo X, Johns MA, Du Y,
Cooper LAD, Moreno CS, Khuri FR, Fu H
(2018) The OncoPPi portal: an integrative
resource to explore and prioritize proteinprotein interactions for cancer target discovery.
Bioinformatics 34(7):1183–1191. https://doi.
org/10.1093/bioinformatics/btx743
Rational Design of PDZ Domain Inhibitors
289
Dishevelled-CXXC5 interaction are new drug
candidates for bone anabolic osteoporosis therapy. EMBO Mol Med 8(4):375–387. https://
doi.org/10.15252/emmm.201505714
45. AccelrysSoftware Discovery Studio. San Diego,
CA
46. Choi J, Ma S, Kim HY, Yun JH, Heo JN,
Lee W, Choi KY, No KT (2016) Identification
of small-molecule compounds targeting the
dishevelled PDZ domain by virtual screening
and binding studies. Bioorg Med Chem 24
(15):3259–3266. https://doi.org/10.1016/j.
bmc.2016.03.026
47. Ma S, Choi J, Jin X, Kim HY, Yun JH, Lee W,
Choi KY, No KT (2018) Discovery of a smallmolecule inhibitor of Dvl-CXXC5 interaction
by computational approaches. J Comput Aided
Mol Des 32(5):643–655. https://doi.org/10.
1007/s10822-018-0118-x
48. Shan J, Zhang X, Bao J, Cassell R, Zheng JJ
(2012) Synthesis of potent dishevelled PDZ
domain inhibitors guided by virtual screening
and NMR studies. Chem Biol Drug Des 79
(4):376–383.
https://doi.org/10.1111/j.
1747-0285.2011.01295.x
49. Hori K, Ajioka K, Goda N, Shindo A,
Takagishi M, Tenno T, Hiroaki H (2018) Discovery of potent disheveled/Dvl inhibitors
using virtual screening optimized with
NMR-based docking performance index.
Front Pharmacol 9:983. https://doi.org/10.
3389/fphar.2018.00983
50. Jones G, Willett P, Glen R, Leach A, Taylor R
(1997) Development and validation of a
genetic algorithm for flexible docking. J Mol
Biol 267(3):727–748. https://doi.org/10.
1006/jmbi.1996.0897
51. Verdonk ML, Cole JC, Hartshorn MJ, Murray
CW, Taylor RD (2003) Improved proteinligand docking using GOLD. Proteins 52
(4):609–623. https://doi.org/10.1002/prot.
10465
52. Cartier-Michaud A, Bailly AL, Betzi S, Shi X,
Lissitzky JC, Zarubica A, Serge ´ A, Roche P,
Lugari A, Hamon V, Bardin F, Derviaux C,
Lembo F, Audebert S, Marchetto S,
Durand B, Borg JP, Shi N, Morelli X,
Aurrand-Lions M (2017) Genetic, structural,
and chemical insights into the dual function of
GRASP55 in germ cell Golgi remodeling and
JAM-C polarized localization during spermatogenesis. PLoS Genet 13(6):e1006803.
https://doi.org/10.1371/journal.pgen.
1006803
53. Jain AN (2003) Surflex: fully automatic flexible
molecular docking using a molecular similaritybased search engine. J Med Chem 46
(4):499–511. https://doi.org/10.1021/jm.
020406h
54. Petta I, Lievens S, Libert C, Tavernier J, De
Bosscher K (2016) Modulation of proteinprotein interactions for the development of
novel therapeutics. Mol Ther 24(4):707–718.
https://doi.org/10.1038/mt.2015.214
55. Ivanov AA, Revennaugh B, Rusnak L,
Gonzalez-Pecchi V, Mo X, Johns MA, Du Y,
Cooper LAD, Moreno CS, Khuri FR, Fu H
(2018) The OncoPPi portal: an integrative
resource to explore and prioritize proteinprotein interactions for cancer target discovery.
Bioinformatics 34(7):1183–1191. https://doi.
org/10.1093/bioinformatics/btx743
Rational Design of PDZ Domain Inhibitors
289