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A Guide to In Silico Drug Design
Pharmaceutics, 2022 The drug discovery process is a rocky path that is full of challenges, with the result that very few candidates progress from hit compound to a commercially available product, often due to factors, such as poor binding affinity, off-target effects, or ...
Yiqun Chang +5 more
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Design, in silico and pharmacological evaluation of a peptide inhibitor of BACE-1
Frontiers in Pharmacology, 2023 Introduction: Alzheimer’s disease (AD) is the main type of dementia, caused by the accumulation of amyloid plaques, formed by amyloid peptides after being processed from amyloid precursor protein (APP) by γ- and ß-secretases (BACE-1).
Renata Boldin +4 more
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In Silico Methods in Antibody Design [PDF]
Antibodies, 2018 Antibody therapies with high efficiency and low toxicity are becoming one of the major approaches in antibody therapeutics. Based on high-throughput sequencing and increasing experimental structures of antibodies/antibody-antigen complexes, computational
Jun Zhao +3 more
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In silico design of foldable lasso peptides. [PDF]
Biophys JLasso peptides are a unique class of natural products with distinctively threaded structures, conferring exceptional stability against thermal and proteolytic degradation. Despite their promising biotechnological and pharmaceutical applications, reported attempts to prepare them by chemical synthesis result in forming the nonthreaded branched-cyclic ...
Nguyen JDM +4 more
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Mechanistic modeling for agroecological adaptation: genetic potential, uncertainty, and in silico design [PDF]
Frontiers in BioinformaticsBiological adaptation is increasingly studied through data-rich descriptions of environments, organisms, and their interactions. In crop systems, this challenge is especially concrete: genetic potential, physiological regulation, soil–water dynamics ...
Edgar S. Correa, Francisco C. Calderon
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In Silico Design of a Chimeric Humanized L-asparaginase
International Journal of Molecular Sciences, 2023 Acute lymphoblastic leukemia (ALL) is the most common cancer among children worldwide, characterized by an overproduction of undifferentiated lymphoblasts in the bone marrow. The treatment of choice for this disease is the enzyme L-asparaginase (ASNase) from bacterial sources.
Jorge G Farias +2 more
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In silico exploration of novel protease inhibitors against coronavirus 2019 (COVID-19)
Informatics in Medicine Unlocked, 2021 The spread of SARS-CoV-2 has affected human health globally. Hence, it is necessary to rapidly find the drug-candidates that can be used to treat the infection.
Elham Aghaee +2 more
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Development and validation of anti-human Alpha synuclein DNA aptamer using computer modelling techniques—an in silico study [PDF]
Journal of Integrative Neuroscience, 2022 Background: Biomarker detection strategies have, in recent years, been moving towards nucleic acid-based detection systems in the form of aptamers, short oligonucleotide sequences which have shown promise in pre-clinical and research settings.
Marcus Rock +7 more
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In silico design of telomerase inhibitors
Drug Discovery Today, 2020 Telomerase is a reverse transcriptase enzyme involved in DNA synthesis at the end of linear chromosomes. Unlike in most other cells, telomerase is reactivated most cancerous cells and, therefore, has become a promising new anticancer target. Despite extensive research, direct telomerase inhibitors have yet not been introduced to the clinics because of ...
Maciej Baginski, Katarzyna Serbakowska
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Research in Pharmaceutical Sciences, 2022 Background and purpose: The lack of a new effective treatment for small cell lung cancer (SCLC) is an unresolved problem. Due to the new identification of delta-like ligand 3 (DLL3) and its high expression in SCLC patients, the use of DLL3 in target ...
Mohammad Hossein Ataee +5 more
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