The essential roles of chemistry in high-throughput screening triage.

PubWeight™: 1.12‹?› | Rank: Top 10%

🔗 View Article (PMC 4465542)

Published in Future Med Chem on July 01, 2014

Authors

Jayme L Dahlin1, Michael A Walters

Author Affiliations

1: Department of Molecular Pharmacology & Experimental Therapeutics, Mayo Clinic College of Medicine, Rochester, MN 55905, USA.

Articles cited by this

(truncated to the top 100)

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev (2001) 36.00

The protein kinase complement of the human genome. Science (2002) 35.36

A Simple Statistical Parameter for Use in Evaluation and Validation of High Throughput Screening Assays. J Biomol Screen (1999) 32.67

ZINC--a free database of commercially available compounds for virtual screening. J Chem Inf Model (2005) 16.75

Quantitative high-throughput screening: a titration-based approach that efficiently identifies biological activities in large chemical libraries. Proc Natl Acad Sci U S A (2006) 9.92

Molecular properties that influence the oral bioavailability of drug candidates. J Med Chem (2002) 6.85

Ligand efficiency: a useful metric for lead selection. Drug Discov Today (2004) 6.60

New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. J Med Chem (2010) 6.54

The influence of drug-like concepts on decision-making in medicinal chemistry. Nat Rev Drug Discov (2007) 6.27

Statistical practice in high-throughput screening data analysis. Nat Biotechnol (2006) 5.85

A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening. J Med Chem (2002) 5.67

The ChEMBL bioactivity database: an update. Nucleic Acids Res (2013) 5.41

Escape from flatland: increasing saturation as an approach to improving clinical success. J Med Chem (2009) 5.00

A specific mechanism of nonspecific inhibition. J Med Chem (2003) 3.93

GCN5-related histone N-acetyltransferases belong to a diverse superfamily that includes the yeast SPT10 protein. Trends Biochem Sci (1997) 3.87

Identification and prediction of promiscuous aggregating inhibitors among known drugs. J Med Chem (2003) 3.44

Improved statistical methods for hit selection in high-throughput screening. J Biomol Screen (2003) 3.15

Impact of high-throughput screening in biomedical research. Nat Rev Drug Discov (2011) 3.03

A high-throughput screen for aggregation-based inhibition in a large compound library. J Med Chem (2007) 2.97

Hit and lead generation: beyond high-throughput screening. Nat Rev Drug Discov (2003) 2.81

Fluorescence spectroscopic profiling of compound libraries. J Med Chem (2008) 2.53

Characterization of chemical libraries for luciferase inhibitory activity. J Med Chem (2008) 2.53

Ligand efficiency indices as guideposts for drug discovery. Drug Discov Today (2005) 2.45

Quantifying the chemical beauty of drugs. Nat Chem (2012) 2.36

A crowdsourcing evaluation of the NIH chemical probes. Nat Chem Biol (2009) 2.29

Mechanism of PTC124 activity in cell-based luciferase assays of nonsense codon suppression. Proc Natl Acad Sci U S A (2009) 2.18

Effect of detergent on "promiscuous" inhibitors. J Med Chem (2003) 2.08

Designing screens: how to make your hits a hit. Nat Rev Drug Discov (2003) 2.06

Moving beyond rules: the development of a central nervous system multiparameter optimization (CNS MPO) approach to enable alignment of druglike properties. ACS Chem Neurosci (2010) 2.06

US academic drug discovery. Nat Rev Drug Discov (2011) 2.06

Interpreting steep dose-response curves in early inhibitor discovery. J Med Chem (2006) 2.00

The role of ligand efficiency metrics in drug discovery. Nat Rev Drug Discov (2014) 1.98

Apparent activity in high-throughput screening: origins of compound-dependent assay interference. Curr Opin Chem Biol (2010) 1.76

Stoichiometry and physical chemistry of promiscuous aggregate-based inhibitors. J Am Chem Soc (2008) 1.74

Structure-guided design of a selective BCL-X(L) inhibitor. Nat Chem Biol (2013) 1.68

Promiscuous aggregate-based inhibitors promote enzyme unfolding. J Med Chem (2009) 1.68

Triage in medicine, part I: Concept, history, and types. Ann Emerg Med (2006) 1.67

Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124. Proc Natl Acad Sci U S A (2010) 1.64

970 million druglike small molecules for virtual screening in the chemical universe database GDB-13. J Am Chem Soc (2009) 1.64

Observations on screening-based research and some concerning trends in the literature. Future Med Chem (2010) 1.60

ALARM NMR: a rapid and robust experimental method to detect reactive false positives in biochemical screens. J Am Chem Soc (2005) 1.48

Drug discovery: new models for industry-academic partnerships. Drug Discov Today (2008) 1.45

Quantitative analyses of aggregation, autofluorescence, and reactivity artifacts in a screen for inhibitors of a thiol protease. J Med Chem (2010) 1.45

A survey of across-target bioactivity results of small molecules in PubChem. Bioinformatics (2009) 1.39

Chemical probes that competitively and selectively inhibit Stat3 activation. PLoS One (2009) 1.37

Introduction to fragment-based drug discovery. Top Curr Chem (2012) 1.37

What is the likelihood of an active compound to be promiscuous? Systematic assessment of compound promiscuity on the basis of PubChem confirmatory bioassay data. AAPS J (2013) 1.35

Assessment of the consistency of medicinal chemists in reviewing sets of compounds. J Med Chem (2004) 1.34

Hit discovery and hit-to-lead approaches. Drug Discov Today (2006) 1.31

Evaluation of fluorescent compound interference in 4 fluorescence polarization assays: 2 kinases, 1 protease, and 1 phosphatase. J Biomol Screen (2003) 1.31

Ligand efficiency indices for effective drug discovery. Expert Opin Drug Discov (2007) 1.28

Recognizing pitfalls in virtual screening: a critical review. J Chem Inf Model (2012) 1.27

Statistical and graphical methods for quality control determination of high-throughput screening data. J Biomol Screen (2003) 1.27

An NMR spectroscopic method to identify and classify thiol-trapping agents: revival of Michael acceptors for drug discovery? Angew Chem Int Ed Engl (2011) 1.26

Hill coefficients, dose-response curves and allosteric mechanisms. J Chem Biol (2009) 1.25

The effect of freeze/thaw cycles on the stability of compounds in DMSO. J Biomol Screen (2003) 1.19

Methods for mining HTS data. Drug Discov Today (2006) 1.18

The effect of room-temperature storage on the stability of compounds in DMSO. J Biomol Screen (2003) 1.17

Novel small-molecule inhibitors of anthrax lethal factor identified by high-throughput screening. J Med Chem (2006) 1.17

Triage in medicine, part II: Underlying values and principles. Ann Emerg Med (2006) 1.14

Development of a 384-well colorimetric assay to quantify hydrogen peroxide generated by the redox cycling of compounds in the presence of reducing agents. Assay Drug Dev Technol (2008) 1.14

Chemical predictive modelling to improve compound quality. Nat Rev Drug Discov (2013) 1.13

Rules for identifying potentially reactive or promiscuous compounds. J Med Chem (2012) 1.11

Profiling the NIH Small Molecule Repository for compounds that generate H2O2 by redox cycling in reducing environments. Assay Drug Dev Technol (2010) 1.10

Novel statistical approach for primary high-throughput screening hit selection. J Chem Inf Model (2005) 1.08

Purity-activity relationships of natural products: the case of anti-TB active ursolic acid. J Nat Prod (2008) 1.07

Identification of a bioactive impurity in a commercial sample of 6-methyl-2-p-tolylaminobenzo[d][1,3]oxazin-4-one (URB754). Ann Chim (2007) 1.04

Early phase drug discovery: cheminformatics and computational techniques in identifying lead series. Bioorg Med Chem (2012) 1.00

The FAF-Drugs2 server: a multistep engine to prepare electronic chemical compound collections. Bioinformatics (2011) 1.00

Enhancement of chemical rules for predicting compound reactivity towards protein thiol groups. J Comput Aided Mol Des (2007) 0.99

Combining computational methods for hit to lead optimization in Mycobacterium tuberculosis drug discovery. Pharm Res (2013) 0.99

Discovery of novel small-molecule inhibitors of BRD4 using structure-based virtual screening. J Med Chem (2013) 0.99

In situ DMSO hydration measurements of HTS compound libraries. Comb Chem High Throughput Screen (2005) 0.99

Redox cycling compounds generate H2O2 in HTS buffers containing strong reducing reagents--real hits or promiscuous artifacts? Curr Opin Chem Biol (2010) 0.98

Toxicological evaluation of thiol-reactive compounds identified using a la assay to detect reactive molecules by nuclear magnetic resonance. Chem Res Toxicol (2007) 0.98

Correction for interference by test samples in high-throughput assays. J Biomol Screen (2009) 0.98

Rhodanine as a scaffold in drug discovery: a critical review of its biological activities and mechanisms of target modulation. Expert Opin Drug Discov (2012) 0.98

Chemical structure of Retro-2, a compound that protects cells against ribosome-inactivating proteins. Sci Rep (2012) 0.97

An integrated approach to fragment-based lead generation: philosophy, strategy and case studies from AstraZeneca's drug discovery programmes. Curr Top Med Chem (2007) 0.96

HTS-Corrector: software for the statistical analysis and correction of experimental high-throughput screening data. Bioinformatics (2006) 0.95

Predicting key example compounds in competitors' patent applications using structural information alone. J Chem Inf Model (2008) 0.95

PubChem promiscuity: a web resource for gathering compound promiscuity data from PubChem. Bioinformatics (2011) 0.94

Recommendations for the reduction of compound artifacts in time-resolved fluorescence resonance energy transfer assays. Assay Drug Dev Technol (2007) 0.94

Discovery of a novel submicromolar inhibitor of the lymphoid specific tyrosine phosphatase. Bioorg Med Chem Lett (2008) 0.94

Identification of Small-Molecule Frequent Hitters from AlphaScreen High-Throughput Screens. J Biomol Screen (2013) 0.94

Shaping a screening file for maximal lead discovery efficiency and effectiveness: elimination of molecular redundancy. J Chem Inf Model (2012) 0.93

Drug discovery for a new generation of covalent drugs. Expert Opin Drug Discov (2012) 0.93

False positives in a reporter gene assay: identification and synthesis of substituted N-pyridin-2-ylbenzamides as competitive inhibitors of firefly luciferase. J Med Chem (2008) 0.91

Cheminformatic tools for medicinal chemists. J Med Chem (2010) 0.90

UK academic drug discovery. Nat Rev Drug Discov (2014) 0.90

An economic framework to prioritize confirmatory tests after a high-throughput screen. J Biomol Screen (2010) 0.90

The holistic integration of virtual screening in drug discovery. Drug Discov Today (2013) 0.90

Lipophilic efficiency: the most important efficiency metric in medicinal chemistry. Future Med Chem (2013) 0.90

Kinetic glutathione chemoassay to quantify thiol reactivity of organic electrophiles--application to alpha,beta-unsaturated ketones, acrylates, and propiolates. Chem Res Toxicol (2009) 0.89

Rapid identification of Keap1-Nrf2 small-molecule inhibitors through structure-based virtual screening and hit-based substructure search. J Med Chem (2014) 0.89

Inhibition of protein kinases by balanol: specificity within the serine/threonine protein kinase subfamily. Mol Pharmacol (1999) 0.89

From fragment screening to potent binders: strategies for fragment-to-lead evolution. Mini Rev Med Chem (2009) 0.89

Broad coverage of commercially available lead-like screening space with fewer than 350,000 compounds. J Chem Inf Model (2012) 0.89

Metal impurities cause false positives in high-throughput screening campaigns. ACS Med Chem Lett (2012) 0.89

Going further than Lipinski's rule in drug design. Expert Opin Drug Discov (2012) 0.88

Articles by these authors

Chemistry: Chemical con artists foil drug discovery. Nature (2014) 2.36

Detection and quantification of Kaposi's sarcoma-associated herpesvirus to predict AIDS-associated Kaposi's sarcoma. AIDS (2003) 1.49

8-Substituted 3,4-dihydroquinolinones as a novel scaffold for atypical antipsychotic activity. Bioorg Med Chem Lett (2005) 1.14

PAINS in the assay: chemical mechanisms of assay interference and promiscuous enzymatic inhibition observed during a sulfhydryl-scavenging HTS. J Med Chem (2015) 1.10

Identification of novel non-hydroxamate anthrax toxin lethal factor inhibitors by topomeric searching, docking and scoring, and in vitro screening. J Chem Inf Model (2009) 0.92

Assessing synthetic accessibility of chemical compounds using machine learning methods. J Chem Inf Model (2010) 0.85

Synthesis of novel analogs of cabergoline: improving cardiovascular safety by removing 5-HT2B receptor agonism. ACS Med Chem Lett (2013) 0.83

Histone-modifying enzymes, histone modifications and histone chaperones in nucleosome assembly: Lessons learned from Rtt109 histone acetyltransferases. Crit Rev Biochem Mol Biol (2014) 0.80

A cell-free fluorometric high-throughput screen for inhibitors of Rtt109-catalyzed histone acetylation. PLoS One (2013) 0.80

Solution-phase library synthesis of furanoses. J Comb Chem (2002) 0.80

Corrigendum: The promise and peril of chemical probes. Nat Chem Biol (2015) 0.79

Hematologic and biochemical changes associated with human T lymphotropic virus type 1 infection in Jamaica: a report from the population-based blood donors study. Clin Infect Dis (2007) 0.78

From HTS to Phase I: the Institute for Therapeutics Discovery and Development at the University of Minnesota. Comb Chem High Throughput Screen (2014) 0.76

Identification of tetrapeptides from a mixture based positional scanning library that can restore nM full agonist function of the L106P, I69T, I102S, A219V, C271Y, and C271R human melanocortin-4 polymorphic receptors (hMC4Rs). J Med Chem (2014) 0.75

The Essential Medicinal Chemistry of Cannabidiol (CBD). J Med Chem (2020) 0.75