A New Ridge-Type Estimator for the Gamma Regression Model by Adewale F. Lukman, Issam Dawoud, B. M. Golam Kibria, Zakariya Y. Algamal, Benedicta Aladeitan

“…The known linear regression model (LRM) is used mostly for modelling the QSAR relationship between the response variable (biological activity) and one or more physiochemical or structural properties which serve as the explanatory variables mainly when the distribution of the response variable is normal. …”
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On Topological Descriptors of Certain Metal-Organic Frameworks by Peng Xu, Mehran Azeem, Muhammad Mubashir Izhar, Syed Mazhar Shah, Muhammad Ahsan Binyamin, Adnan Aslam

“…The importance of topological indices is due to their use as descriptors in QSPR/QSAR modeling. QSPRs (quantitative structure-property relationships) and QSARs (quantitative structure-activity relationships) are mathematical correlations between a specified molecular property or biological activity and one or more physicochemical and/or molecular structural properties. …”
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Structure-Activity Relationships of 3,3′-Phenylmethylene-bis-4-hydroxycoumarins: Selective and Potent Inhibitors of Gram-Positive Bacteria by Kanokporn Petnapapun, Warinthorn Chavasiri, Pornthep Sompornpisut

“…This finding is roughly described by the predicted poorer docked structure of the derivatives to a homology model of S. aureus flavoprotein. 3D-QSAR study highlighted structural features around the substituted benzene ring of dicoumarols as the antibacterial activity. …”
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On the Eccentric Connectivity Polynomial of ℱ-Sum of Connected Graphs by Muhammad Imran, Shehnaz Akhter, Zahid Iqbal

“…The ECI has been widely used for analyzing both the boiling point and melting point for chemical compounds and medicinal drugs in QSPR/QSAR studies. As the extension of ECI, the ECP also performs a pivotal role in pharmaceutical science and chemical engineering. …”
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Degree-Based Entropy for a Non-Kekulean Benzenoid Graph by Md. Ashraful Alam, Muhammad Usman Ghani, Muhammad Kamran, Muhammad Shazib Hameed, Riaz Hussain Khan, A. Q. Baig

“…Using topological indices, the biological activity of the underlying structure is linked to its physical properties in (QSPR/QSAR) research. There is a wide range of topological indices accessible, including degree-based indices, which are used in this work. …”
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Design, Synthesis, Characterization, and Computational Studies on Benzamide Substituted Mannich Bases as Novel, Potential Antibacterial Agents by Suman Bala, Neha Sharma, Anu Kajal, Sunil Kamboj

“…The compounds were subjected to QSAR by multilinear regression using Analyze it version 3.0 software, and four statistically sound models were developed with R2 (0.963–0.997), Radj2 (0.529–0.982), and Q2 (0.998–0.999) with good F (2.35–65.56) values.…”
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Machine Learning-Assisted Drug Repurposing Framework for Discovery of Aurora Kinase B Inhibitors by George Nicolae Daniel Ion, George Mihai Nitulescu, Dragos Paul Mihai

“…<b>Methods:</b> This study introduces a machine learning-assisted drug repurposing framework integrating quantitative structure-activity relationship (QSAR) modeling, molecular fingerprints-based classification, molecular docking, and molecular dynamics (MD) simulations. …”
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Co odróżnia ekotoksykologię od ekologii? by Bożena Sosak-Świderska

“…Research into the transport and chemical transformation of substances has become the field of environmental chemistry, which makes use of analytical techniques (for example QSAR). Ecotoxicology or environmental toxicology and ecology have distinct research programs that identify different problems and that take different things for granted. …”
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CCL21-CCR7 blockade prevents neuroinflammation and degeneration in Parkinson’s disease models by Felipe Saceanu Leser, Flavio de Souza Júnyor, Iohanna Bianca Pagnoncelli, Anna Beatriz Delgado, Isabelle Medeiros, Ana Clara Campanelli Nóbrega, Brenda da Silva Andrade, Maiara Nascimento de Lima, Nícolas Emanoel da Silva, Laurent Jacob, Kevin Boyé, Luiz Henrique Medeiros Geraldo, Alessandra Mendonça Teles de Souza, Tatiana Maron-Gutierrez, Hugo Castro-Faria-Neto, Cristian Follmer, Carolina Braga, Gilda Angela Neves, Anne Eichmann, Luciana Ferreira Romão, Flavia Regina Souza Lima

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Predicting Flash Point of Organosilicon Compounds Using Quantitative Structure Activity Relationship Approach by Chen-Peng Chen, Chan-Cheng Chen, Hsu-Fang Chen

“…In this work, the FPs of 236 organosilicon compounds were collected and used to construct a quantitative structure activity relationship (QSAR) model for predicting their FPs. The CODESSA PRO software was adopted to calculate the required molecular descriptors, and 350 molecular descriptors were developed for each compound. …”
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In Silico Study of Alkaloids: Neferine and Berbamine Potentially Inhibit the SARS-CoV-2 RNA-Dependent RNA Polymerase by Rishab Marahatha, Asmita Shrestha, Kabita Sharma, Bishnu P. Regmi, Khaga Raj Sharma, Pramod Poudel, Ram Chandra Basnyat, Niranjan Parajuli

“…The molecular docking analysis predicted that naturally occurring alkaloids can bind with RNA-dependent RNA-polymerase (RdRP). The QSAR analysis was conducted by using the way2drug/PASS online web resource, and the pharmacokinetics and toxicity properties of these alkaloids were predicted using pkCSM, SwissADME, and ProTox-II webserver. …”
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AI-driven prediction of drug activity against Toxoplasma gondii: Data augmentation and deep neural networks for limited datasets by Natalia V. Karimova, Ravithree D. Senanayake

“…This Artificial Intelligence (AI)-driven Quantitative Structure-Activity Relationship (QSAR) study applies deep neural networks (DNNs) to predict pIC50 values for potential inhibitors, using 2D and 3D molecular descriptors and fingerprints. …”
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Curcumin mimics of potential chemoprevention with NQO1 induction properties by Dalia R. Aboshouk, Ahmed R. Hamed, Siva S. Panda, Mohamed S. Bekheit, M. Adel Youssef, Adel S. Girgis

“…Molecular modeling studies (including QSAR, molecular docking and molecular dynamics) were accessed supporting the observed biological profiles.…”
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In Silico Study of Coumarins: Wedelolactone as a Potential Inhibitor of the Spike Protein of the SARS-CoV-2 Variants by Saurav Katuwal, Siddha Raj Upadhyaya, Rishab Marahatha, Asmita Shrestha, Bishnu P. Regmi, Karan Khadayat, Saroj Basnet, Ram Chandra Basnyat, Niranjan Parajuli

“…The top 10 best-docked coumarins were further analyzed to understand their binding interactions against the spike proteins of other variants (wild-type, Alpha, Beta, Gamma, and Delta), and these studies also demonstrated decent binding energies. Physicochemical, QSAR, and pharmacokinetics analyses of the coumarins revealed wedelolactone as the best inhibitor of the spike protein with ideal Lipinski’s drug-likeness and optimal ADMET properties. …”
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Eccentric indices based QSPR evaluation of drugs for schizophrenia treatment by Muneeba Mansha, Sarfraz Ahmad, Zahid Raza

“…Topological indices are used to estimate the bioactivity of chemical compounds in QSAR/QSPR studies. In general, with the use of the quantitative structure-property relationship (QSPR), topological indices are numerical values that are connected to the chemical drug structures and are used to predict their reactivity, stability, and properties. …”
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Synthesis of Novel VO(II)-Perimidine Complexes: Spectral, Computational, and Antitumor Studies by Gamil A. Al-Hazmi, Khlood S. Abou-Melha, Nashwa M. El-Metwaly, Kamel A. Saleh

“…Essential parameters were computed based on frontier energy gaps with all compounds. QSAR parameters were also obtained to give another side of view about the biological approach with the priority of the L3 ligand. …”
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Systematic Study of Steroid Drugs’ Ability to Cross Biomembranes—The Possible Environmental Impact and Health Risks Associated with Exposure During Pregnancy by Anna W. Sobańska, Aleksandra Orlikowska, Karolina Famulska, Lovro Bošnjak, Domagoj Bosiljevac, Aleksandra Rasztawicka, Andrzej M. Sobański

“…Thirty-seven steroid drugs of different types were investigated in silico for their environmental and pharmacokinetic properties (partition between soil and water, bioaccumulation in aquatic organisms, ability to be absorbed from the gastrointestinal tract and to cross biological barriers—skin, blood–brain barrier and placenta) using on-line tools and novel QSAR models. The same drugs were studied by Molecular Docking in the context of their ability to interact with two enzymes—glutathione S-transferase (GST) and human N-acetyltransferase 2 (NAT2), which are involved in the placenta’s protective system against harmful xenobiotics. …”
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A Comparative Study of the In Vitro Intestinal Permeability of Pinnatoxins and Portimine by Rachelle Lanceleur, Vincent Hort, Marion Peyrat, Denis Habauzit, Andrew I. Selwood, Valérie Fessard

“…The experimental results were compared to predictions obtained by QSAR tools. Although only qualitative, our results suggest that some of these compounds may be more likely to be distributed throughout the body. …”
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Pharmacognostic analysis and antimalarial evaluation of quercetin in Ilex umbellulata bark using HPTLC, in vitro screening, molecular docking, and network pharmacology by James H. Zothantluanga, Dipak Chetia, Yasangam Umbon, T. C. Lalhriatpuii, Dhritiman Roy, Nidahun Lamare, Salem Lalvenhimi

“…With a mobile phase of toluene: ethyl acetate: formic acid (5:4:0.2 v/v), the validated TLC densitometric studies revealed the presence of 2.07 mg of quercetin (R f = 0.477 ± 0.005) in 100 mg of 80% MeOH bark extract of I. umbellulata. JazQSAR web tool previously developed by us predicts the IC50 of quercetin against Plasmodium falciparum as 3.88 ± 0.35 µM, which was not far from the practically observed value for quercetin. …”
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Computing Topological Indices and Polynomials of the Rhenium Trioxide by Shahid Imran, Muhammad Mudassar Raza, Niat Nigar, Syed Ajaz K. Kirmani, Fikre Bogale Petros

“…These topological indices are used to model quantitative structure relationships QSARs, which are connections between the work of biological or other molecular structures and the chemical structures. …”
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