Výsledky vyhledávání - "Quantitative structure activity relation"

Akademický článek

Auto-KPCA: A Two-Step Hybrid Feature Extraction Technique for Quantitative Structure–Activity Relationship Modeling

Autor: Shrooq A. Alsenan, Isra M. Al-Turaiki, Alaaeldin M. Hafez

Publikováno v: IEEE Access, Vol 9, Pp 2466-2477 (2021)

Quantitative structure-activity relationship (QSAR) modeling is an established approach for drug discovery, but many QSAR datasets suffer from the curse of dimensionality, a challenge that is usually addressed by using dimensionality reduction techni

Externí odkaz: https://doaj.org/article/70242e4e766c4571803c5c6590c9b4bb

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Molecular solvation theory studies of liquid oleyl alcohol and molecular partitioning in water-oleyl alcohol mixture

Autor: Andriy Kovalenko, Dipankar Roy

The 3D-RISM-KH molecular solvation theory is applied to liquid long chain unsaturated oleyl alcohol to explore the structure of the liquid and to calculate alcohol/water partition coefficients. The united atom TraPPE force field parameters resulted i

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bef48ef2603f01e3e8a8542ae2b123f6
https://doi.org/10.1016/j.cplett.2021.138726

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Akademický článek

Quantitative Structure–Activity Relationship Modeling of Kinase Selectivity Profiles

Autor: Sandeepkumar Kothiwale, Corina Borza, Ambra Pozzi, Jens Meiler

Publikováno v: Molecules, Vol 22, Iss 9, p 1576 (2017)

The discovery of selective inhibitors of biological target proteins is the primary goal of many drug discovery campaigns. However, this goal has proven elusive, especially for inhibitors targeting the well-conserved orthosteric adenosine triphosphate

Externí odkaz: https://doaj.org/article/ecadec3687d24db1bda05b7d0cb38bf9

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Synthesis of novel cytotoxic tetracyclic acridone derivatives and study of their molecular docking, ADMET, QSAR, bioactivity and protein binding properties

Autor: Rajesh Madhu, Yogeeswari Perumal, Krishna S. Ethiraj, Mallilkarjuna Reddy Guda, Rajkumar Veligeti, Naveen Polkam, Vijaya Kumar Reddy Avula, Sivaprasad Kasturi, Hasitha Shilpa Anantaraju, Grigory V. Zyryanov, Swetha Vallela, Visweswara Rao Pasupuleti, Jaya Shree Anireddy, Srinivas Uppalanchi

Publikováno v: Scientific Reports, Vol 10, Iss 1, Pp 1-22 (2020)
Sci. Rep.
Scientific Reports

Acridone based synthetic and natural products with inherent anticancer activity advancing the research and generating a large number of structurally diversified compounds. In this sequence we have designed, synthesized a series of tetracyclic acridon

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d76c07b6705f38e40b4277f9a25eb08d
https://doi.org/10.1038/s41598-020-77590-1

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Structural modification of ellipticine derivatives with alkyl groups of varying length is influential on their effects on human DNA topoisomerase II: a combined experimental and computational study

Autor: Yavuz Ergun, Serdar Durdagi, Zeki Topcu, Á. Kulmány, M. Zaka, Kader Sahin, István Zupkó, Sevil Zencir, M. Kuskucu, V. Akyildiz, Hilmi Orhan

The compounds reducing tumor cell viability and disrupting DNA topoisomerase reactions have been widely used in anticancer drug development. Ellipticine (5,11-dimethyl-6H-pyrido[4,3-b]carbazole) is a potent intercalating agent that interferes with nu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5b2de3987d1a58efe767ceaedadbde0b
https://avesis.deu.edu.tr/publication/details/9e8b704c-2c4e-4d59-922b-200d244321d7/oai

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Hunig's base catalyzed synthesis of new 1-(2,3-dihydro-1H-inden-1-yl)-3-aryl urea/thiourea derivatives as potent antioxidants and 2HCK enzyme growth inhibitors

Autor: Swetha Vallela, Visweswara Rao Pasupuleti, Grigoriy V. Zyryanov, Venkataramana Lachhi Reddy, Naga Raju Chamarthi, Jaya Shree Anireddy, Vijay Kumar Reddy Avula

Publikováno v: Bioorg. Chem.
Bioorganic Chemistry

A series of 1-(2,3-dihydro-1H-indan-1-yl)-3-aryl urea/thiourea derivatives (4a-j) have been synthesized from the reaction of 2,3-dihydro-1H-inden-1-amine (2) with various aryl isocyanates/isothiocyanates (3a-j) by using N,N-DIPEA base (Hunig's base)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4fc0762df3d5d57522edfdd207388aa1
https://pubmed.ncbi.nlm.nih.gov/31911311

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Application of artificial neural networks on a series of anilides molecules based DFT calculations

Autor: Hmamouchi, Rachid, Larif, Majdoulin, Chtita, Samir, Bouachrine, Mohammed, Lakhlifi, Tahar

For a quantitative structure-activity relationship of activity (pI50) inhibiting the reduction of DCIP photosynthetic, a series of 49 selected molecules anilides was modeled using the software GaussView (03) using the DFT method with the B3LYP functi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ba528bdb1784254e801b60b110575eb9

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Akademický článek

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