Data-mining of potential antitubercular activities from molecular ingredients of traditional Chinese medicines [PDF]
PeerJ, 2014 Background. Traditional Chinese medicine encompasses a well established alternate system of medicine based on a broad range of herbal formulations and is practiced extensively in the region for the treatment of a wide variety of diseases. In recent years,
Salma Jamal +2 more
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Identification of the first highly selective inhibitor of human lactate dehydrogenase B
Scientific Reports, 2021 Lactate dehydrogenase (LDH) catalyses the conversion of pyruvate to lactate and NADH to NAD+; it has two isoforms, LDHA and LDHB. LDHA is a promising target for cancer therapy, whereas LDHB is necessary for basal autophagy and cancer cell proliferation ...
Sachio Shibata +8 more
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UnCorrupt SMILES: a novel approach to de novo design
Journal of Cheminformatics, 2023 Generative deep learning models have emerged as a powerful approach for de novo drug design as they aid researchers in finding new molecules with desired properties.
Linde Schoenmaker +3 more
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Scientific Reports, 2021 Accumulation of tau protein is a key pathology of age-related neurodegenerative diseases such as Alzheimer's disease and progressive supranuclear palsy. Those diseases are collectively termed tauopathies.
Tomohiro Onishi +8 more
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Full-length in meso structure and mechanism of rat kynurenine 3-monooxygenase inhibition
Communications Biology, 2021 Mimasu et al. report a rat full-length structure of kynurenine 3-monooxygenase (KMO) in its membrane-embedded form, complexed with two inhibitors. They find that the dimeric interface of KMO is critical for its activity. This study provides insights into
Shinya Mimasu +10 more
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Disruptive Strategies for Removing Drug Discovery Bottlenecks [PDF]
, 2012 Drug Discovery is shifting focus from the industry to outside partners and in the process creating new bottlenecks, suggesting the need for a more disruptive overhaul.
Antony Williams +4 more
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Mapping the druggable allosteric space of G-protein coupled receptors: a fragment-based molecular dynamics approach. [PDF]
, 2010 To address the problem of specificity in G-protein coupled receptor (GPCR) drug discovery, there has been tremendous recent interest in allosteric drugs that bind at sites topographically distinct from the orthosteric site. Unfortunately, structure-based
Ivetac, Anthony, McCammon, J Andrew
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Nanoscale integration of single cell biologics discovery processes using optofluidic manipulation and monitoring. [PDF]
, 2019 The new and rapid advancement in the complexity of biologics drug discovery has been driven by a deeper understanding of biological systems combined with innovative new therapeutic modalities, paving the way to breakthrough therapies for previously ...
Chen, Ching +17 more
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Cheminformatics Models for Inhibitors of Schistosoma mansoni Thioredoxin Glutathione Reductase
The Scientific World Journal, 2014 Schistosomiasis is a neglected tropical disease caused by a parasite Schistosoma mansoni and affects over 200 million annually. There is an urgent need to discover novel therapeutic options to control the disease with the recent emergence of drug ...
Sonam Gaba +3 more
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Scientific Reports, 2021 Activation of the tyrosine kinase with Ig and epidermal growth factor homology domain 2 (Tie2) receptor by angiopoietin-1 (Ang1) is critical for vascular stabilization: it promotes survival signal transduction via auto-phosphorylation and reduces ...
Yukari Koya +4 more
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