[1] Chemistry: chemical con artists foil drug discovery

Nature. 2014; 513, 481–483

Baell, J. and Walters, M.A.

Cite: 1092 times

[2] The Ecstasy and Agony of Assay Interference Compounds

ACS Chem Neurosci. 2017; 8: 420-423.

Aldrich, C., Bertozzi, C., Georg, G.I., Kiessling, L., Lindsley, C., Liotta, D., Merz, K.M., Jr., Schepartz, A. and Wang, S.

Cite: 75 times

[3] Frequent hitters: nuisance artifacts in high-throughput screening

Drug Discov. Today. 2020; 25: 657-667

Yang, Z Y He, J H and Lu, A P et al.

Cite: 37 times

[4] Assay Guidance Manual

Bethesda (MD): Eli Lilly & Company and the National Center for Advancing Translational Sciences; 2004-.Available from: https://www.ncbi.nlm.nih.gov/books/NBK53196/

Markossian S, Grossman A, Brimacombe K, et al., editors.

Cite: 62 times

[5] New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays

J. Med. Chem. 2010; 53: 2719-2740

Baell, J B and Holloway, G A.

Cite: 3518 times

[6] Benchmarking the mechanisms of frequent hitters: limitation of PAINS alerts

Drug Discovery Today. 2021; 26(6), 1353-1358

Yang, Z. Y., Yang, Z. J., He, J. H., Lu, A. P., Liu, S., Hou, T. J., & Cao, D. S.

Cite: 14 times

[7] Computational advances in combating colloidal aggregation in drug discovery

Nat. Chem. 2019; 11, 402–418

Reker, D. et al.

Cite: 60 times

[8] Structural Analysis and Identification of Colloidal Aggregators in Drug Discovery

J. Chem. Inf. Model. 2020;60(4): 2031-2043

Yang ZY, Dong J, Yang ZJ, et al.

Cite: 40 times

[9] Structural Analysis and Identification of False Positive Hits in Luciferase-Based Assays

J. Chem. Inf. 2020; Model. 59: 3714-3726

Yang, Z Y Yang, Z J and Dong, J et al.

Cite: 17 times

[10] ChemFLuo: a web-server for structure analysis and identification of fluorescent compounds

Briefings in Bioinformatics. 2021; 22(4), bbaa282

Yang, Z. Y., Dong, J., Yang, Z. J., Yin, M., Jiang, H. L., Lu, A. P., ... & Cao, D. S.

Cite: 3 times

[11] Rules for identifying potentially reactive or promiscuous compounds

J. Med. Chem. 2012; 55, 9763–9772

Bruns, R.F. and Watson, I.A.

Cite: 305 times

[12] A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening

J. Med. Chem. 2002; 45, 1712-1722

McGovern, S.L., Caselli, E., Grigorieff, N. and Shoichet, B.K.

Cite: 1310 times

[13] Application of Negative Design To Design a More Desirable Virtual Screening Library

J MED CHEM. 2020; 63, 4411-4429

Yang, Z.Y., He, J.H., Lu, A.P., Hou, T.J. and Cao, D.S.

Cite: 23 times

[14] ALARM NMR: a rapid and robust experimental method to detect reactive false positives in biochemical screens

J Am Chem Soc. 2005;127:217–24

Huth J R, Mendoza R, Olejniczak E T, et al.

Cite: 238 times

http://admet.scbdd.com/ChemAGG/index/

ChemAGG is a free webserver that could be used to easily filter out aggregators from potential lead molecules!

http://admet.scbdd.com/chemfluc/index/

ChemFLuc is a public webserver which could be useful to flag FLuc inhibitors in large dataset!

http://admet.scbdd.com/chemfluo/index/

ChemFluo is a public webserver which could be useful to flag blue and green fluorescent compounds in large dataset!

https://github.com/kotori-y/Scopy

Scopy (Screnning COmpounds in PYthon), an integrated negative design python library designed for screening out undesirable compounds in the early drug discovery. Scopy includes six modules, covering data preparation, screening filters, the calculation of scaffolds and descriptors, and the visualization analysis.

https://nerdd.univie.ac.at/hitdexter3/

Hit Dexter is a machine learning approach to estimate how likely a small molecule is to trigger a positive response in biochemical and biological assays. The models were derived from a dataset of 250,000 compounds with experimentally determined activity for at least 100 different protein groups.

https://scamdetective.mml.unc.edu/

The SCAM Detective application provides an alternative method for assessing the potential of chemicals to be putative aggregators and cause false-positive readouts in bioassays.