Results 31 to 40 of about 10,169,709 (296)
Computer Aided Aroma Design. I. Molecular knowledge framework [PDF]
, 2008 Computer Aided Aroma Design (CAAD) is likely to become a hot issue as the REACH EC document targets many aroma compounds to require substitution. The two crucial steps in CAMD are the generation of candidate molecules and the estimation of properties ...
Nacef, Salif +5 more
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Molecular function of Krüppel-like factor 7 in biology
Acta Biochimica et Biophysica Sinica, 2023 Krüppel-like factor 7 ( KLF7), also named ubiquitous KLF ( UKLF) based on its ubiquitous expression in adult human tissues, is a conserved gene in animals.
Mao Yi, Chen Yuechan, Zhang Zhiwei
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Applied Sciences, 2019 Physicochemical properties of chemicals as referred to in this review include, for example, thermodynamic properties such as heat of formation, boiling point, toxicity of molecules and the fate of molecules whenever undergoing or accelerating (catalytic)
Robert J. Meier
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Assigning confidence to molecular property prediction [PDF]
Expert Opinion on Drug Discovery, 2021 Introduction: Computational modeling has rapidly advanced over the last decades, especially to predict molecular properties for chemistry, material science and drug design. Recently, machine learning techniques have emerged as a powerful and cost-effective strategy to learn from existing datasets and perform predictions on unseen molecules. Accordingly,
AkshatKumar Nigam +8 more
openaire +4 more sources
Energies, 2012 This paper report analyses of thermodynamic stability of structure-H clathrate hydrates formed with methane and large guest molecules in terms of their gas phase molecular sizes and molar masses for the selection of a large guest molecule providing ...
Ryo Ohmura +4 more
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Encrypted machine learning of molecular quantum properties
Machine Learning: Science and Technology, 2023 Large machine learning (ML) models with improved predictions have become widely available in the chemical sciences. Unfortunately, these models do not protect the privacy necessary within commercial settings, prohibiting the use of potentially extremely ...
Jan Weinreich +2 more
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Estimation of plasma protein binding of selected antipsychotics using computed molecular properties [PDF]
Archives of Biological Sciences, 2017 The plasma protein binding (PPB) data of twelve antipsychotics (aripiprazole, clozapine, olanzapine, quetiapine, risperidone, sertindole, ziprasidone, chlorpromazine, flupentixol, fluphenazine, haloperidol, zuclopenthixol) were estimated using computed ...
Berić Jelena D. +4 more
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Cumhuriyet Science Journal, 2021 The structural, electronic, molecular and thermochemical properties of hypothetical [Tp(CO)2Mo≡C-Ph)]2+ (1) [Tp = hydridotris(pyrazolyl) borate] and [L(CO)2Mo≡C-Ph)]+ (2) [L=hydrido 2-phenoxybis(pyrazolyl) borate] carbyne complexes were investigated by ...
Duran Karakaş, Zinet Zaim
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PotentialNet for Molecular Property Prediction [PDF]
ACS Central Science, 2018 13 pages, 5 figures, 8 ...
Evan N. Feinberg +9 more
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Современная наука и инновации, 2023 Analysis of the diet of patients with diabetes mellitus revealed a lack (4-5 g per day) in the consumption of lecithin. Theoretical and practical substantiation of the use of lecithin in food formulations with antidiabetic properties was carried out by ...
V. V. Sadovoy +2 more
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