Literature DB >> 25941544

Screening-based translation of public research encounters painful problems.

Jonathan B Baell1.   

Abstract

Whether identified through high throughput screening or in silico screening, and whether target-based or phenotypic, sets of hits will contain chemical con artists. Such pan-assay interference compounds (PAINS) and other subversive compounds continue to pollute the scientific literature. There are several angles of attack to aid identification of such nonprogressable molecules. One of these rules above all, and this is a demonstration of genuine structure-activity relationships. Recognition of this, which will require a greater effort in medicinal chemistry, will be of general benefit.

Entities:  

Year:  2015        PMID: 25941544      PMCID: PMC4416424          DOI: 10.1021/acsmedchemlett.5b00032

Source DB:  PubMed          Journal:  ACS Med Chem Lett        ISSN: 1948-5875            Impact factor:   4.345


  30 in total

Review 1.  Drugs for bad bugs: confronting the challenges of antibacterial discovery.

Authors:  David J Payne; Michael N Gwynn; David J Holmes; David L Pompliano
Journal:  Nat Rev Drug Discov       Date:  2006-12-08       Impact factor: 84.694

2.  Does size matter in R&D productivity? If not, what does?

Authors:  Michael Ringel; Peter Tollman; Greg Hersch; Ulrik Schulze
Journal:  Nat Rev Drug Discov       Date:  2013-10-18       Impact factor: 84.694

3.  The FAF-Drugs2 server: a multistep engine to prepare electronic chemical compound collections.

Authors:  David Lagorce; Julien Maupetit; Jonathan Baell; Olivier Sperandio; Pierre Tufféry; Maria A Miteva; Hervé Galons; Bruno O Villoutreix
Journal:  Bioinformatics       Date:  2011-06-02       Impact factor: 6.937

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

Authors:  Jonathan B Baell; Georgina A Holloway
Journal:  J Med Chem       Date:  2010-04-08       Impact factor: 7.446

5.  Distant polypharmacology among MLP chemical probes.

Authors:  Albert A Antolín; Jordi Mestres
Journal:  ACS Chem Biol       Date:  2014-11-06       Impact factor: 5.100

6.  Chemistry: Chemical con artists foil drug discovery.

Authors:  Jonathan Baell; Michael A Walters
Journal:  Nature       Date:  2014-09-25       Impact factor: 49.962

7.  Small-molecule activation of the TRAIL receptor DR5 in human cancer cells.

Authors:  Gelin Wang; Xiaoming Wang; Hong Yu; Shuguang Wei; Noelle Williams; Daniel L Holmes; Randal Halfmann; Jacinth Naidoo; Lai Wang; Lin Li; She Chen; Patrick Harran; Xiaoguang Lei; Xiaodong Wang
Journal:  Nat Chem Biol       Date:  2012-12-23       Impact factor: 15.040

8.  Lysosomal sequestration (trapping) of lipophilic amine (cationic amphiphilic) drugs in immortalized human hepatocytes (Fa2N-4 cells).

Authors:  Faraz Kazmi; Tiffini Hensley; Chad Pope; Ryan S Funk; Greg J Loewen; David B Buckley; Andrew Parkinson
Journal:  Drug Metab Dispos       Date:  2013-02-01       Impact factor: 3.922

9.  Rational design of small molecules targeting the C2 domain of coagulation factor VIII.

Authors:  Gerry A F Nicolaes; Mahesh Kulharia; Jan Voorberg; Paul H Kaijen; Aleksandra Wroblewska; Simone Wielders; Roy Schrijver; Olivier Sperandio; Bruno O Villoutreix
Journal:  Blood       Date:  2013-11-13       Impact factor: 22.113

10.  UNC2025, a potent and orally bioavailable MER/FLT3 dual inhibitor.

Authors:  Weihe Zhang; Deborah DeRyckere; Debra Hunter; Jing Liu; Michael A Stashko; Katherine A Minson; Christopher T Cummings; Minjung Lee; Trevor G Glaros; Dianne L Newton; Susan Sather; Dehui Zhang; Dmitri Kireev; William P Janzen; H Shelton Earp; Douglas K Graham; Stephen V Frye; Xiaodong Wang
Journal:  J Med Chem       Date:  2014-08-06       Impact factor: 7.446

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  23 in total

1.  The impact of data integrity on decision making in early lead discovery.

Authors:  Bernd Beck; Daniel Seeliger; Jan M Kriegl
Journal:  J Comput Aided Mol Des       Date:  2015-09-26       Impact factor: 3.686

2.  How to Triage PAINS-Full Research.

Authors:  Jayme L Dahlin; Michael A Walters
Journal:  Assay Drug Dev Technol       Date:  2015-10-23       Impact factor: 1.738

3.  Post-HTS case report and structural alert: Promiscuous 4-aroyl-1,5-disubstituted-3-hydroxy-2H-pyrrol-2-one actives verified by ALARM NMR.

Authors:  Jayme L Dahlin; J Willem M Nissink; Subhashree Francis; Jessica M Strasser; Kristen John; Zhiguo Zhang; Michael A Walters
Journal:  Bioorg Med Chem Lett       Date:  2015-08-10       Impact factor: 2.823

4.  Novel diversity-oriented synthesis-derived respiratory syncytial virus inhibitors identified via a high throughput replicon-based screen.

Authors:  Jeremy R Duvall; Lynn VerPlank; Barbara Ludeke; Sarah M McLeod; Maurice D Lee; Karthick Vishwanathan; Carol A Mulrooney; Sebastian Le Quement; Qin Yu; Michelle A Palmer; Paul Fleming; Rachel Fearns; Michael A Foley; Christina A Scherer
Journal:  Antiviral Res       Date:  2016-04-06       Impact factor: 5.970

5.  The Ecstasy and Agony of Assay Interference Compounds.

Authors:  Courtney Aldrich; Carolyn Bertozzi; Gunda I Georg; Laura Kiessling; Craig Lindsley; Dennis Liotta; Kenneth M Merz; Alanna Schepartz; Shaomeng Wang
Journal:  ACS Med Chem Lett       Date:  2017-02-28       Impact factor: 4.345

6.  Data Sets Representative of the Structures and Experimental Properties of FDA-Approved Drugs.

Authors:  Dominique Douguet
Journal:  ACS Med Chem Lett       Date:  2018-01-29       Impact factor: 4.345

7.  Structure-Activity Relationship and Pharmacokinetic Studies of 1,5-Diheteroarylpenta-1,4-dien-3-ones: A Class of Promising Curcumin-Based Anticancer Agents.

Authors:  Rubing Wang; Chengsheng Chen; Xiaojie Zhang; Changde Zhang; Qiu Zhong; Guanglin Chen; Qiang Zhang; Shilong Zheng; Guangdi Wang; Qiao-Hong Chen
Journal:  J Med Chem       Date:  2015-05-22       Impact factor: 7.446

8.  Incorporation of Privileged Structures into Bevirimat Can Improve Activity against Wild-Type and Bevirimat-Resistant HIV-1.

Authors:  Yu Zhao; Qiong Gu; Susan L Morris-Natschke; Chin-Ho Chen; Kuo-Hsiung Lee
Journal:  J Med Chem       Date:  2016-09-22       Impact factor: 7.446

Review 9.  Nuisance compounds in cellular assays.

Authors:  Jayme L Dahlin; Douglas S Auld; Ina Rothenaigner; Steve Haney; Jonathan Z Sexton; J Willem M Nissink; Jarrod Walsh; Jonathan A Lee; John M Strelow; Francis S Willard; Lori Ferrins; Jonathan B Baell; Michael A Walters; Bruce K Hua; Kamyar Hadian; Bridget K Wagner
Journal:  Cell Chem Biol       Date:  2021-02-15       Impact factor: 8.116

Review 10.  Oximes: Novel Therapeutics with Anticancer and Anti-Inflammatory Potential.

Authors:  Igor A Schepetkin; Mark B Plotnikov; Andrei I Khlebnikov; Tatiana M Plotnikova; Mark T Quinn
Journal:  Biomolecules       Date:  2021-05-22
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