Natural products in drug discovery: advances and opportunities
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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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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The Role of AI in Drug Discovery: Challenges, Opportunities, and Strategies [PDF]
Pharmaceuticals, 2022 Artificial intelligence (AI) has the potential to revolutionize the drug discovery process, offering improved efficiency, accuracy, and speed. However, the successful application of AI is dependent on the availability of high-quality data, the addressing
Alexandre Blanco-González +6 more
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Applications of single-cell RNA sequencing in drug discovery and development
Nature reviews. Drug discovery, 2023 Single-cell technologies, particularly single-cell RNA sequencing (scRNA-seq) methods, together with associated computational tools and the growing availability of public data resources, are transforming drug discovery and development.
Bram Van de Sande +16 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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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
R. D. Di Martino, B. Maxwell, T. Pirali
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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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Computer-Aided Drug Design and Drug Discovery: A Prospective Analysis
Pharmaceuticals, 2023 In the dynamic landscape of drug discovery, Computer-Aided Drug Design (CADD) emerges as a transformative force, bridging the realms of biology and technology.
Sarfaraz K. Niazi, Zamara Mariam
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Attention is all you need: utilizing attention in AI-enabled drug discovery
Briefings Bioinform., 2023 Recently, attention mechanism and derived models have gained significant traction in drug development due to their outstanding performance and interpretability in handling complex data structures.
Yang Zhang +6 more
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Drug discovery and development: introduction to the general public and patient groups
Frontiers in Drug Discovery, 2023 Finding new drugs usually consists of five main stages: 1) a pre-discovery stage in which basic research is performed to try to understand the mechanisms leading to diseases and propose possible targets (e.g., proteins); 2) the drug discovery stage ...
Natesh Singh +5 more
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