Results 1 to 10 of about 8,649 (251)
Egyptian Journal of Petroleum, 2021 Covid-19 is a beta-coronavirus that was first identified during the Wuhan COVID-19 epidemic in 2019. This study is focused on the quantum descriptors of the proposed antiviral drugs, molecular docking, and dynamics simulation with the main protease of ...
Elshafie Ahmed Mahmoud Gad +2 more
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Towards the design of artificial sensing materials via quantum-informed explainable AI [PDF]
Journal of CheminformaticsComputational design of sensing materials remains fundamentally challenging due to the vast configurational landscape and the absence of robust property correlations that enable efficient molecular representation.
Li Chen +4 more
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Comparative pharmacoinformatic and quantum descriptor insights from BFM/GBTLI guidelines to phase I/II compounds for acute lymphoblastic leukemia (ALL) [PDF]
Scientific ReportsAcute lymphoblastic leukemia (ALL) remains the most common pediatric malignancy worldwide. Standard protocols such as BFM and GBTLI rely on long-established cytotoxic agents, yet novel targeted compounds have recently entered phase I/II trials.
Ian A. F. Bahia +9 more
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Spectral Quantum Chemistry and Infrared Resonance Library for Data-Driven Molecular Spectroscopy [PDF]
Scientific DataInfrared (IR) spectroscopy is a fundamental tool for molecular identification and characterization, yet comprehensive IR spectral databases remain limited, particularly for small organic molecules with well-defined theoretical baselines.
Anirudh Krishnadas +3 more
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MoleculesRadiopharmaceuticals are currently a key tool in cancer diagnosis and therapy. Metal-based radiopharmaceuticals are characterized by a radiometal–chelator moiety linked to a bio-vector that binds the biological target (e.g., a protein overexpressed in a ...
Işılay Öztürk +6 more
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Quantum Chemical Roots of Machine-Learning Molecular Similarity Descriptors
Journal of Chemical Theory and Computation, 2022 In this work, we explore the quantum chemical foundations of descriptors for molecular similarity. Such descriptors are key for traversing chemical compound space with machine learning. Our focus is on the Coulomb matrix and on the smooth overlap of atomic positions (SOAP).
Stefan Gugler, Markus Reiher
openaire +5 more sources
SOMAS: a platform for data-driven material discovery in redox flow battery development
Scientific Data, 2022 Measurement(s) quantum descriptors • molecular descriptors • physical descriptors Technology Type(s) Computation ...
Peiyuan Gao +7 more
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Molecular Docking and Computational Exploration of Isolated Drugs from Daphne Species Against COVID-19 [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2021 The SARS-CoV-2 has initiated in Wuhan city of China and then extend all around the world as a health emergency. It begins a new research area to produce potential drugs using data-driven approaches to identify potential therapies for the treatment of the
Ahmad Irfan +3 more
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Journal of the Turkish Chemical Society, Section A: Chemistry, 2022 Quantitative structure-activity relationship (QSAR) models were useful in understanding how chemical structure relates to the toxicology of chemicals. In the present study, we report quantum molecular descriptors using conductor like screening model (COs)
Ahmad NAZİB ALİAS +1 more
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C, 2022 Benzenoid hydrocarbons have regular structures, attracting the opportunity to test the structural descriptors of their series. In the present study, we compared information entropy, Wiener indices, topological efficiencies, topological roundness, and ...
Denis Sh. Sabirov +3 more
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