Results 31 to 40 of about 24,900 (287)
The Qsar Study of Azole Derivatives Using Molecular Descriptors for Quantum Molecular States.
Current health sciences journal, 2016 Azoles are the main antifungal agents currently used in systemic therapy and local mycoses. The class of azole derivatives has been studied using fingerprint descriptors based on electronegativity of the occupied molecular orbitals (OMO) and unoccupied molecular orbitals (UMO).
Amzoiu, M.O., Cristea, Oana Mariana
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Química Nova, 2010 In this work we show that structure-activity relationship studies are of great importance in modern chemistry and biochemistry. In order to obtain a significant correlation, it is crucial that appropriate descriptors be employed.
Agnaldo Arroio +2 more
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Machine Learning of Molecular Electronic Properties in Chemical Compound Space [PDF]
, 2013 The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property relationships.
Gobre, Vivekanand +7 more
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Egyptian Journal of Petroleum, 2020 The corrosion inhibition of aluminum alloy surface (6063AA) by Sildenafil (SIL) in 1 M for both HCl and NaOH solutions was investigated using weight loss, electrochemical techniques and quantum calculations.
M. Abdallah +6 more
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Analyzing Learned Molecular Representations for Property Prediction
, 2019 Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular fingerprints or expert-
Barzilay, Regina +14 more
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Prediction of the retention of β-diketonato complexes in TLC systems on silica gel by quantitative structure–retention relationships [PDF]
Journal of the Serbian Chemical Society, 2010 Quantitative structure–retention relationships for a series of 30 mixed β-diketonato complexes of cobalt(III), chromium(III) and ruthenium(III) were derived by multiple linear regression analyses using molecular descriptors obtained by quantum chemical ...
RADA M. BAOŠIĆ +2 more
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Real space bond orders are energetic descriptors [PDF]
, 2018 We thank the Spanish MINECO/FEDER, grant CTQ2015-65790-P, and the FICyT, grant GRUPIN14 ...
Francisco Miguélez, Evelio +1 more
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Molecular interaction fields vs. quantum-mechanical-based descriptors in the modelling of lipophilicity of platinum(
Dalton Trans., 2013 We report QSAR calculations using VolSurf descriptors to model the lipophilicity of 53 Pt(iv) complexes with a diverse range of axial and equatorial ligands. Lipophilicity is measured using an efficient HPLC method. Previous models based on a subset of these data are shown to be inadequate, due to incompatibility of whole molecule descriptors between ...
ERMONDI, Giuseppe +6 more
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, 2013 Interrelated Two-way Clustering (ITC) is an unsupervised clustering method developed to divide samples into two groups in gene expression data obtained through microarrays, selecting important genes simultaneously in the process.
Basak, Subhash C. +2 more
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Quantum similarity of isosteres coordinate versus momentum space and influence of alignment [PDF]
, 2010 : Molecular quantum similarity was studied for a set of peptide isosteres analyzed before by Boon et al. (Chem. Phys. Lett., 1998, 295 122). Overlap and Coulomb similarity measures in coordinate space were calculated using the TGSA (Topo-Geometrical ...
Arias, Andersson +4 more
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