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Yanhong Lin, Jing Wang, Xiaolin Li, Yuanzi Zhang and Shiguo Huang
Quantitative Structure?Activity Relationship (QSAR) aims to correlate molecular structure properties with corresponding bioactivity. Chance correlations and multicollinearity are two major problems often encountered when generating QSAR models. Feature s...
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Jesus Vicente de Julián-Ortiz and Emili Besalú
The design of fungicides is a central topic in agricultural chemistry. In this manuscript, it is shown how the Superposition of Significant Interaction Rules (SSIR) method can serve the generation of new potentially active molecules. By using SSIR, it is...
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Monika Hrynkiewicz, Anna Iwaniak, Piotr Minkiewicz, Malgorzata Darewicz and Wojciech Plonka
This study aimed to analyze the structural requirements for di- and tripeptides exhibiting a DPP IV-inhibitory effect. The sequences of 46 di- and 33 tripeptides, including their bioactivity (IC50; µM), were implemented from the BIOPEP-UWM database, wher...
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Cindy Trinh, Silvia Lasala, Olivier Herbinet and Dimitrios Meimaroglou
This article investigates the applicability domain (AD) of machine learning (ML) models trained on high-dimensional data, for the prediction of the ideal gas enthalpy of formation and entropy of molecules via descriptors. The AD is crucial as it describe...
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Jianshen Zhu, Chenxi Wang, Aleksandar Shurbevski, Hiroshi Nagamochi and Tatsuya Akutsu
Inference of chemical compounds with desired properties is important for drug design, chemo-informatics, and bioinformatics, to which various algorithmic and machine learning techniques have been applied. Recently, a novel method has been proposed for th...
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Melanie Voigt, Benjamin Hentschel, Nina Theiss, Christina Savelsberg, Indra Bartels, Anna Nickisch-Hartfiel and Martin Jaeger
Pharmaceuticals in waters represent a worldwide problem of today. Advanced oxidation processes (AOPs) are being researched for elimination of the ecological hazard. Among the substances, the fluoroquinolone antibiotic lomefloxacin was selected for invest...
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Károly Héberger
Background: The development and application of machine learning (ML) methods have become so fast that almost nobody can follow their developments in every detail. It is no wonder that numerous errors and inconsistencies in their usage have also spread wi...
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Cosmin Trif, Dragos Paul Mihai, Anca Zanfirescu and George Mihai Nitulescu
The fatty acid amide hydrolase (FAAH) is an enzyme responsible for the degradation of anandamide, an endocannabinoid. Pharmacologically blocking this target can lead to anxiolytic effects; therefore, new inhibitors can improve therapy in this field. In o...
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Dragos Paul Mihai, Cosmin Trif, Gheorghe Stancov, Denise Radulescu and George Mihai Nitulescu
Transient receptor potential ankyrin 1 (TRPA1) is a ligand-gated calcium channel activated by cold temperatures and by a plethora of electrophilic environmental irritants (allicin, acrolein, mustard-oil) and endogenously oxidized lipids (15-deoxy-?12, 14...
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