Shifting from the single to the multitarget paradigm in drug discovery.
TLDR
The concepts of drug repurposing, polypharmacology, chemogenomics, phenotypic screening and high-throughput in vivo testing of mixture-based libraries in an integrated manner are discussed.About:
This article is published in Drug Discovery Today.The article was published on 2013-05-01 and is currently open access. It has received 384 citations till now. The article focuses on the topics: Chemogenomics & Drug discovery.read more
Citations
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Synergy and antagonism in natural product extracts: when 1 + 1 does not equal 2.
Lindsay K. Caesar,Nadja B. Cech +1 more
TL;DR: This report represents a critical review with commentary about the current state of the scientific literature as it relates to studying combination effects in natural product extracts, with particular emphasis on analytical and Big Data approaches for identifying synergistic or antagonistic combinations and elucidating the mechanisms that underlie their interactions.
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Compound-protein interaction prediction with end-to-end learning of neural networks for graphs and sequences.
TL;DR: This study investigates the use of end‐to‐end representation learning for compounds and proteins, integrates the representations, and develops a new CPI prediction approach by combining a graph neural network (GNN) for compound and a convolutional Neural Network (CNN) for proteins.
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Polypharmacology by Design: A Medicinal Chemist’s Perspective on Multitargeting Compounds
TL;DR: This Perspective analyzes the relevance of multiple ligands in drug discovery and the versatile toolbox to design polypharmacology and concludes that designed polypharma holds enormous potential to secure future therapeutic innovation.
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Piper Species: A Comprehensive Review on Their Phytochemistry, Biological Activities and Applications.
Bahare Salehi,Zainul Amiruddin Zakaria,Rabin Gyawali,Salam A. Ibrahim,Jovana Rajkovic,Zabta Khan Shinwari,Tariq Khan,Javad Sharifi-Rad,Adem Ozleyen,Elif Turkdonmez,Marco Valussi,Tugba Boyunegmez Tumer,Lianet Monzote Fidalgo,Miquel Martorell,William N. Setzer +14 more
TL;DR: The functional properties of Piper plants/extracts/active components the antiproliferative, anti-inflammatory, and neuropharmacological activities of the extracts and extract-derived bioactive constituents are thought to be key effects for the protection against chronic conditions.
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Multi-target approach for natural products in inflammation.
Andreas Koeberle,Oliver Werz +1 more
TL;DR: Strategies are discussed to use the enormous pharmacological knowledge of natural products with privileged structures for developing anti-inflammatory multi-target drugs and judging their relevance and estimating safety concerns.
References
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ZINC - A Free Database of Commercially Available Compounds for Virtual Screening
John J. Irwin,Brian K. Shoichet +1 more
TL;DR: This paper has prepared a library of 727,842 molecules, each with 3D structure, using catalogs of compounds from vendors, and hopes that this database will bring virtual screening libraries to a wide community of structural biologists and medicinal chemists.
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Network pharmacology: the next paradigm in drug discovery.
TL;DR: A new appreciation of the role of polypharmacology has significant implications for tackling the two major sources of attrition in drug development--efficacy and toxicity.
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Drug repositioning: identifying and developing new uses for existing drugs
Ted T. Ashburn,Karl B. Thor +1 more
TL;DR: Repositioning existing drugs for new indications could deliver the productivity increases that the industry needs while shifting the locus of production to biotechnology companies.
Patent
High throughput screen
TL;DR: In this paper, a high throughput screen for determining the effect of test compounds on ion channel or transporter activity was proposed, and a method for monitoring ion channel activity in a membrane.
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Einfluss der Configuration auf die Wirkung der Enzyme
TL;DR: In this article, the Spaltung der Glucoside durch die Enzyme der Hefe and das Emulsin in hohem Grade von der Konfiguration des Molekuls abhangig is discussed.
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