105. Lind KE et al (2002) Structure-based computational database screening, in vitro assay, and
NMR assessment of compounds that target TAR RNA. Chem Biol 9(2):185–193
106. Lionta E et al (2014) Structure-based virtual screening for drug discovery: principles,
applications and recent advances. Curr Top Med Chem 14(16):1923–1938
107. Schwede T et al (2003) SWISS-MODEL: An automated protein homology-modeling server.
Nucleic Acids Res 31(13):3381–3385
108. Eswar N, et al (2006) Comparative protein structure modeling using Modeller. Curr Protoc
Bioinformatics Chapter 5: p. Unit-5 6
109. Kelley LA et al (2015) The Phyre2 web portal for protein modeling, prediction and analysis.
Nat Protoc 10(6):845–858
110. Blundell TL, Patel S (2004) High-throughput X-ray crystallography for drug discovery. Curr
Opin Pharmacol 4(5):490–496
111. Boland A, Chang L, Barford D (2017) The potential of cryo-electron microscopy for
structure-based drug design. Essays Biochem 61(5):543–560
112. Sugiki, T, et al (2018) Current NMR techniques for structure-based drug discovery.
Molecules, 23(1)
113. Vyas VK et al (2012) Homology modeling a fast tool for drug discovery: current
perspectives. Indian J Pharm Sci 74(1):1–17
114. Shao Z et al (2017) Discovery of novel DNA methyltransferase 3A inhibitors via
structure-based virtual screening and biological assays. Bioorg Med Chem Lett 27(2):342–346
115. Cura V et al (2017) Structural studies of protein arginine methyltransferase 2 reveal its
interactions with potential substrates and inhibitors. FEBS J 284(1):77–96
116. Siedlecki P et al (2003) Establishment and functional validation of a structural homology
model for human DNA methyltransferase 1. Biochem Biophys Res Commun 306(2):
558–563
117. Siedlecki P et al (2006) Discovery of two novel, small-molecule inhibitors of DNA
methylation. J Med Chem 49(2):678–683
118. Brueckner B et al (2005) Epigenetic reactivation of tumor suppressor genes by a novel
small-molecule inhibitor of human DNA methyltransferases. Cancer Res 65(14):6305–6311
119. Clark DE (2008) What has virtual screening ever done for drug discovery? Expert Opin
Drug Discov 3(8):841–851
120. Lavecchia A, Di Giovanni C (2013) Virtual screening strategies in drug discovery: a critical
review. Curr Med Chem 20(23):2839–2860
121. Wapenaar H, Dekker FJ (2016) Histone acetyltransferases: challenges in targeting
bi-substrate enzymes. Clin Epigenetics 8:59
122. Kannt A, Wieland T (2016) Managing risks in drug discovery: reproducibility of published
findings. Naunyn Schmiedebergs Arch Pharmacol 389(4):353–360
Integrated Chemoinformatics Approaches …
269
NMR assessment of compounds that target TAR RNA. Chem Biol 9(2):185–193
106. Lionta E et al (2014) Structure-based virtual screening for drug discovery: principles,
applications and recent advances. Curr Top Med Chem 14(16):1923–1938
107. Schwede T et al (2003) SWISS-MODEL: An automated protein homology-modeling server.
Nucleic Acids Res 31(13):3381–3385
108. Eswar N, et al (2006) Comparative protein structure modeling using Modeller. Curr Protoc
Bioinformatics Chapter 5: p. Unit-5 6
109. Kelley LA et al (2015) The Phyre2 web portal for protein modeling, prediction and analysis.
Nat Protoc 10(6):845–858
110. Blundell TL, Patel S (2004) High-throughput X-ray crystallography for drug discovery. Curr
Opin Pharmacol 4(5):490–496
111. Boland A, Chang L, Barford D (2017) The potential of cryo-electron microscopy for
structure-based drug design. Essays Biochem 61(5):543–560
112. Sugiki, T, et al (2018) Current NMR techniques for structure-based drug discovery.
Molecules, 23(1)
113. Vyas VK et al (2012) Homology modeling a fast tool for drug discovery: current
perspectives. Indian J Pharm Sci 74(1):1–17
114. Shao Z et al (2017) Discovery of novel DNA methyltransferase 3A inhibitors via
structure-based virtual screening and biological assays. Bioorg Med Chem Lett 27(2):342–346
115. Cura V et al (2017) Structural studies of protein arginine methyltransferase 2 reveal its
interactions with potential substrates and inhibitors. FEBS J 284(1):77–96
116. Siedlecki P et al (2003) Establishment and functional validation of a structural homology
model for human DNA methyltransferase 1. Biochem Biophys Res Commun 306(2):
558–563
117. Siedlecki P et al (2006) Discovery of two novel, small-molecule inhibitors of DNA
methylation. J Med Chem 49(2):678–683
118. Brueckner B et al (2005) Epigenetic reactivation of tumor suppressor genes by a novel
small-molecule inhibitor of human DNA methyltransferases. Cancer Res 65(14):6305–6311
119. Clark DE (2008) What has virtual screening ever done for drug discovery? Expert Opin
Drug Discov 3(8):841–851
120. Lavecchia A, Di Giovanni C (2013) Virtual screening strategies in drug discovery: a critical
review. Curr Med Chem 20(23):2839–2860
121. Wapenaar H, Dekker FJ (2016) Histone acetyltransferases: challenges in targeting
bi-substrate enzymes. Clin Epigenetics 8:59
122. Kannt A, Wieland T (2016) Managing risks in drug discovery: reproducibility of published
findings. Naunyn Schmiedebergs Arch Pharmacol 389(4):353–360
Integrated Chemoinformatics Approaches …
269