Computer-aided identification of natural lead compounds as cyclooxygenase-2 inhibitors using virtual screening and molecular dynamic simulation
Sign Up to like & getrecommendations! Published in 2018 at "Computational biology and chemistry"
DOI: 10.1016/j.compbiolchem.2018.07.005
Abstract: In order to find more natural lead-compounds as inhibitors for Cyclooxygenase-2, the essential structural features for human cyclooxygenase-2 inhibitors and 3D-Quantitative structure activity relationship (3D-QSAR) model were carried out based on dataset from three confirmatory… read more here.
Keywords: cyclooxygenase inhibitors; lead compounds; aided identification; natural lead ... See more keywords
Machine Learning-Aided Identification of Single Atom Alloy Catalysts
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c01492
Abstract: In metal catalytic design, there is a well-established linear scaling relationship between reaction and adsorption energies. However, owing to the challenges of performing experimental and/or compu... read more here.
Keywords: identification single; single atom; machine learning; atom alloy ... See more keywords
Computer‐aided identification of a novel pyruvate kinase M2 activator compound
Sign Up to like & getrecommendations! Published in 2018 at "Cell Proliferation"
DOI: 10.1111/cpr.12509
Abstract: The aim of this study was to obtain antitumour molecules targeting to activate PKM2 through adequate computational methods combined with biological activity experiments. read more here.
Keywords: pyruvate kinase; novel pyruvate; kinase activator; aided identification ... See more keywords
Structure-Aided Identification of an Inhibitor Targets Mps1 for the Management of Plant-Pathogenic Fungi
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DOI: 10.1128/mbio.02883-22
Abstract: M. oryzae is the causal agent of rice blast, one of the most devastating diseases of cultivated rice. Chemical control is still the main strategy for its management, and the identification of novel fungicide targets… read more here.
Keywords: aided identification; fungicide targets; identification; management ... See more keywords
Computer-aided identification, synthesis, and biological evaluation of DNA polymerase η inhibitors for the treatment of cancer.
Sign Up to like & getrecommendations! Published in 2023 at "European journal of medicinal chemistry"
DOI: 10.2139/ssrn.4200126
Abstract: In cancer cells, Pol η allows DNA replication and cell proliferation even in the presence of chemotherapeutic drug-induced damages, like in the case of platinum-containing drugs. Inhibition of Pol η thus represents a promising strategy… read more here.
Keywords: synthesis biological; aided identification; identification synthesis; computer aided ... See more keywords