56. Lameijer EW et al (2006) Mining a chemical database for fragment co-occurrence: discovery
of “chemical cliches”. J Chem Inf Model 46(2):553–562
57. Ertl P, et al (2006) Quest for the rings. In silico exploration of ring universe to identify novel
bioactive heteroaromatic scaffolds. J Med Chem 49(15):4568–4573
58. Xie XQ (2010) Exploiting pubchem for virtual screening. Expert Opin Drug Discov 5(12):
1205–1220
59. Huth JR et al (2005) ALARM NMR: a rapid and robust experimental method to detect
reactive false positives in biochemical screens. J Am Chem Soc 127(1):217–224
60. Gul S, Gribbon P (2010) Exemplification of the challenges associated with utilising
fluorescence intensity based assays in discovery. Expert Opin Drug Discov 5(7):681–690
61. Soares KM et al (2010) Profiling the NIH small molecule repository for compounds that
generate H2O2 by redox cycling in reducing environments. Assay Drug Dev Technol 8
(2):152–174
62. Crowe A et al (2013) Aminothienopyridazines and methylene blue affect Tau fibrillization
via cysteine oxidation. J Biol Chem 288(16):11024–11037
63. Feng BY et al (2007) A high-throughput screen for aggregation-based inhibition in a large
compound library. J Med Chem 50(10):2385–2390
64. Jasial S, Hu Y, Bajorath J (2017) How frequently are pan-assay interference compounds
active? Large-scale analysis of screening data reveals diverse activity profiles, low global hit
frequency, and many consistently inactive compounds. J Med Chem 60(9):3879–3886
65. Baell J, Walters MA (2014) Chemistry: chemical con artists foil drug discovery. Nature
513(7519):481–483
66. Tomasic T, Peterlin Masic L (2012) Rhodanine as a scaffold in drug discovery: a critical
review of its biological activities and mechanisms of target modulation. Expert Opin Drug
Discov 7(7):549–560
67. Ge Y et al (2012) Discovery and synthesis of hydronaphthoquinones as novel proteasome
inhibitors. J Med Chem 55(5):1978–1998
68. Priyadarsini KI (2013) Chemical and structural features influencing the biological activity of
curcumin. Curr Pharm Des 19(11):2093–2100
69. Qin J et al (2012) Identification of a novel family of BRAF(V600E) inhibitors. J Med Chem
55(11):5220–5230
70. Rai D et al (2008) Curcumin inhibits FtsZ assembly: an attractive mechanism for its
antibacterial activity. Biochem J 410(1):147–155
71. Baell JB (2010) Observations on screening-based research and some concerning trends in
the literature. Future Med Chem 2(10):1529–1546
72. Habig M et al (2009) Efficient elimination of nonstoichiometric enzyme inhibitors from HTS
hit lists. J Biomol Screen 14(6):679–689
73. Jadhav A et al (2010) Quantitative analyses of aggregation, autofluorescence, and reactivity
artifacts in a screen for inhibitors of a thiol protease. J Med Chem 53(1):37–51
74. Bruns RF, Watson IA (2012) Rules for identifying potentially reactive or promiscuous
compounds. J Med Chem 55(22):9763–9772
75. Kennedy T (1997) Managing the drug discovery/development interface. Drug Discovery
Today 2(10):436–444
76. Downs GM, Barnard JM (2002) Clustering methods and their uses in computational
chemistry. In: Lipkowitz KB, Boyd DB (eds) Reviews in computational chemistry. Wiley,
New York, pp 1–40
77. Harrison RK (2016) Phase II and phase III failures: 2013–2015. Nat Rev Drug Discovery
15:817
78. Todeschini R, Consonni V (eds) (2009) Molecular descriptors for chemoinformatics.
Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany, pp I–XLI
79. Lagorce D et al (2011) The FAF-Drugs2 server: a multistep engine to prepare electronic
chemical compound collections. Bioinformatics 27(14):2018–2020
Integrated Chemoinformatics Approaches …
267
of “chemical cliches”. J Chem Inf Model 46(2):553–562
57. Ertl P, et al (2006) Quest for the rings. In silico exploration of ring universe to identify novel
bioactive heteroaromatic scaffolds. J Med Chem 49(15):4568–4573
58. Xie XQ (2010) Exploiting pubchem for virtual screening. Expert Opin Drug Discov 5(12):
1205–1220
59. Huth JR et al (2005) ALARM NMR: a rapid and robust experimental method to detect
reactive false positives in biochemical screens. J Am Chem Soc 127(1):217–224
60. Gul S, Gribbon P (2010) Exemplification of the challenges associated with utilising
fluorescence intensity based assays in discovery. Expert Opin Drug Discov 5(7):681–690
61. Soares KM et al (2010) Profiling the NIH small molecule repository for compounds that
generate H2O2 by redox cycling in reducing environments. Assay Drug Dev Technol 8
(2):152–174
62. Crowe A et al (2013) Aminothienopyridazines and methylene blue affect Tau fibrillization
via cysteine oxidation. J Biol Chem 288(16):11024–11037
63. Feng BY et al (2007) A high-throughput screen for aggregation-based inhibition in a large
compound library. J Med Chem 50(10):2385–2390
64. Jasial S, Hu Y, Bajorath J (2017) How frequently are pan-assay interference compounds
active? Large-scale analysis of screening data reveals diverse activity profiles, low global hit
frequency, and many consistently inactive compounds. J Med Chem 60(9):3879–3886
65. Baell J, Walters MA (2014) Chemistry: chemical con artists foil drug discovery. Nature
513(7519):481–483
66. Tomasic T, Peterlin Masic L (2012) Rhodanine as a scaffold in drug discovery: a critical
review of its biological activities and mechanisms of target modulation. Expert Opin Drug
Discov 7(7):549–560
67. Ge Y et al (2012) Discovery and synthesis of hydronaphthoquinones as novel proteasome
inhibitors. J Med Chem 55(5):1978–1998
68. Priyadarsini KI (2013) Chemical and structural features influencing the biological activity of
curcumin. Curr Pharm Des 19(11):2093–2100
69. Qin J et al (2012) Identification of a novel family of BRAF(V600E) inhibitors. J Med Chem
55(11):5220–5230
70. Rai D et al (2008) Curcumin inhibits FtsZ assembly: an attractive mechanism for its
antibacterial activity. Biochem J 410(1):147–155
71. Baell JB (2010) Observations on screening-based research and some concerning trends in
the literature. Future Med Chem 2(10):1529–1546
72. Habig M et al (2009) Efficient elimination of nonstoichiometric enzyme inhibitors from HTS
hit lists. J Biomol Screen 14(6):679–689
73. Jadhav A et al (2010) Quantitative analyses of aggregation, autofluorescence, and reactivity
artifacts in a screen for inhibitors of a thiol protease. J Med Chem 53(1):37–51
74. Bruns RF, Watson IA (2012) Rules for identifying potentially reactive or promiscuous
compounds. J Med Chem 55(22):9763–9772
75. Kennedy T (1997) Managing the drug discovery/development interface. Drug Discovery
Today 2(10):436–444
76. Downs GM, Barnard JM (2002) Clustering methods and their uses in computational
chemistry. In: Lipkowitz KB, Boyd DB (eds) Reviews in computational chemistry. Wiley,
New York, pp 1–40
77. Harrison RK (2016) Phase II and phase III failures: 2013–2015. Nat Rev Drug Discovery
15:817
78. Todeschini R, Consonni V (eds) (2009) Molecular descriptors for chemoinformatics.
Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany, pp I–XLI
79. Lagorce D et al (2011) The FAF-Drugs2 server: a multistep engine to prepare electronic
chemical compound collections. Bioinformatics 27(14):2018–2020
Integrated Chemoinformatics Approaches …
267