Results 1 to 10 of about 6,006,073 (362)
Natural products in drug discovery: advances and opportunities [PDF]
Nature reviews. Drug discovery, 2021 Natural products and their structural analogues have historically made a major contribution to pharmacotherapy, especially for cancer and infectious diseases.
A. Atanasov +73 more
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Deuterium in drug discovery: progress, opportunities and challenges
Nature Reviews Drug Discovery, 2023 Substitution of a hydrogen atom with its heavy isotope deuterium entails the addition of one neutron to a molecule. Despite being a subtle change, this structural modification, known as deuteration, may improve the pharmacokinetic and/or toxicity profile
Brad Maxwell +2 more
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Applications of machine learning in drug discovery and development
Nature Reviews Drug Discovery, 2019 Drug discovery and development pipelines are long, complex and depend on numerous factors. Machine learning (ML) approaches provide a set of tools that can improve discovery and decision making for well-specified questions with abundant, high-quality ...
Dominic Clark +2 more
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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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Atlas for drug discovery [PDF]
Proceedings of the National Academy of Sciences, 2014 Reports of increasing antibiotic resistance and sagging drug discovery rates are appearing with increasing frequency, and many warn that we are living on the wrong side of an antibiotic peak—a period in which ever-fewer new antibiotics are being discovered at ever-increasing costs (1).
Pierre, Stallforth, Jon, Clardy
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Current Opinion in Structural Biology, 2023 The cryo-electron microscopy (cryo-EM) method microcrystal electron diffraction (MicroED) was initially described in 2013 and has recently gained attention as an emerging technique for research in drug discovery. As compared to other methods in structural biology, MicroED provides many advantages deriving from the use of nanocrystalline material for ...
Emma Danelius +3 more
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Artificial Intelligence for Drug Discovery: Are We There Yet? [PDF]
Annual Review of Pharmacology and Toxicology, 2023 Drug discovery is adapting to novel technologies such as data science, informatics, and artificial intelligence (AI) to accelerate effective treatment development while reducing costs and animal experiments.
C. Hasselgren, Tudor I. Oprea
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Trends in peptide drug discovery
Nature reviews. Drug discovery, 2021 Since the introduction of insulin almost a century ago, more than 80 peptide drugs have reached the market for a wide range of diseases, including diabetes, cancer, osteoporosis, multiple sclerosis, HIV infection and chronic pain. In this Perspective, we
Markus Muttenthaler +3 more
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