Quadratic descriptors and reduction methods in a two-layered model for compound inference by Jianshen Zhu, Naveed Ahmed Azam, Shengjuan Cao, Ryota Ido, Kazuya Haraguchi, Liang Zhao, Hiroshi Nagamochi, Tatsuya Akutsu

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Novel (Q)SAR models for prediction of reversible and time-dependent inhibition of cytochrome P450 enzymes by Sadegh Faramarzi, Arianna Bassan, Kevin P. Cross, Xinning Yang, Glenn J. Myatt, Donna A. Volpe, Lidiya Stavitskaya

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Molecular Modeling of Antimalarial Agents by 3D-QSAR Study and Molecular Docking of Two Hybrids 4-Aminoquinoline-1,3,5-triazine and 4-Aminoquinoline-oxalamide Derivatives with the Receptor Protein in Its Both Wild and Mutant Types by Hanine Hadni, Mohamed Mazigh, El’mbarki Charif, Asmae Bouayad, Menana Elhallaoui

“…Modeling studies using 3D-QSAR and molecular docking methods were performed on a set of 34 hybrids of 4-aminoquinoline derivatives previously studied as effective antimalarial agents of wild type and quadruple mutant Plasmodium falciparum dihydrofolate reductase (DHFR). …”
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CombinatorixPy: Advancing mixture descriptors for computational chemistry by Rahil Ashtari Mahini, Gerardo Casanola-Martin, Stephen Szwiec, Simone A. Ludwig, Bakhtiyor Rasulev

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A Simple Machine Learning-Based Quantitative Structure–Activity Relationship Model for Predicting pIC₅₀ Inhibition Values of FLT3 Tyrosine Kinase by Jackson J. Alcázar, Ignacio Sánchez, Cristian Merino, Bruno Monasterio, Gaspar Sajuria, Diego Miranda, Felipe Díaz, Paola R. Campodónico

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CoMFA and CoMSIA Studies on Inhibitors of HIV-1 Integrase - Bicyclic Pyrimidinones by V. Radhika, S. Sree Kanth, M. Vijjulatha

“…QSAR models were computed with Sybyl. The 3D QSAR model showed very good statistical result, namely q2, r2 and r2pred values were high for both CoMFA and CoMSIA. …”
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Molecular Modeling Studies of Substituted 2,4,5-Trisubstituted Triazolinones Aryl and Nonaryl Derivatives as Angiotensin II AT1 Receptor Antagonists by Mukesh C. Sharma, D. V. Kohli, Smita Sharma

“…A series of 2,4,5-trisubstituted triazolinones aryl and nonaryl derivatives were subjected to Group-based QSAR, k-nearest neighbour molecular field analysis, and pharmacophore mapping. …”
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Using Topomer Comparative Molecular Field Analysis to Elucidate Activity Differences of Aminomethylenethiophene Derivatives as Lysyl Oxidase Inhibitors: Implications for Rational D... by Jing Han, Guochao Yan, Jianping Feng, Xianglin Yang, Yuan Zhou

“…Topomer comparative molecular field analysis (topomer CoMFA) is applied to the quantitative structure-activity relationship (QSAR) study of aminomethylenethiophene (AMT) derivatives as lysyl oxidase (LOX) inhibitors. …”
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Comparison of Quantitative Structure-Activity Relationship Model Performances on Carboquinone Derivatives by Sorana D. Bolboaca, Lorentz Jäntschi

“…Quantitative structure-activity relationship (qSAR) models are used to understand how the structure and activity of chemical compounds relate. …”
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Predicting deamidation and isomerization sites in therapeutic antibodies using structure-based in silico approaches by David Hoffmann, Joschka Bauer, Markus Kossner, Andrew Henry, Anne R. Karow-Zwick, Giuseppe Licari

“…The resulting quantitative structure-activity relationship (QSAR) model was trained using previously published forced degradation data from 57 clinical-stage mAbs. …”
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A Quantitative Structure-Activity Relationship and Molecular Modeling Study on a Series of Heteroaryl- and Heterocyclyl-Substituted Imidazo[1,2-a]Pyridine Derivatives Acting as Aci... by Neeraj Agarwal, Anubha Bajpai, Satya P. Gupta

“…A quantitative structure-activity relationship (QSAR) and molecular docking study has been performed on a series of heteroaryl- and heterocyclyl-substituted imidazo[1,2-a]pyridine derivatives acting as acid pump antagonists in order to have a better understanding of the mechanism of H+/K+-ATPase inhibition. …”
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Comparative Molecular Field Analysis (CoMFA) for Thiotetrazole Alkynylacetanilides, a Non-Nucleoside Inhibitor of HIV-1 Double Mutant K103N/Y181C Reverse Transcriptase by Sivan Sree Kanth, Kotla Sai Abhishake, Manga Vijjulatha

“…The information rendered by 3D QSAR model may afford valuable clues to optimize the lead and design new potential inhibitors…”
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CompSafeNano project: NanoInformatics approaches for safe-by-design nanomaterials by Dimitrios Zouraris, Angelos Mavrogiorgis, Andreas Tsoumanis, Laura Aliisa Saarimäki, Giusy del Giudice, Antonio Federico, Angela Serra, Dario Greco, Ian Rouse, Julia Subbotina, Vladimir Lobaskin, Karolina Jagiello, Krzesimir Ciura, Beata Judzinska, Alicja Mikolajczyk, Anita Sosnowska, Tomasz Puzyn, Mary Gulumian, Victor Wepener, Diego S.T. Martinez, Romana Petry, Naouale El Yamani, Elise Rundén-Pran, Sivakumar Murugadoss, Sergey Shaposhnikov, Vasileios Minadakis, Periklis Tsiros, Harry Sarimveis, Eleonora Marta Longhin, Tanima SenGupta, Ann-Karin Hardie Olsen, Viera Skakalova, Peter Hutar, Maria Dusinska, Anastasios G. Papadiamantis, L. Cristiana Gheorghe, Katie Reilly, Emilie Brun, Sami Ullah, Sebastien Cambier, Tommaso Serchi, Kaido Tämm, Candida Lorusso, Francesco Dondero, Evangelos Melagrakis, Muhammad Moazam Fraz, Georgia Melagraki, Iseult Lynch, Antreas Afantitis

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On the Temperature Indices of Molecular Structures of Some Networks by Akbar Jahanbani, Rana Khoeilar, Murat Cancan

“…The topological index is a molecular predictor that is commonly supported in the research of QSAR of pharmaceuticals to numerically quantify their molecular features. …”
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Computer-Aided Classification of New Psychoactive Substances by Alina Bărbulescu, Lucica Barbeș, Cristian-Ştefan Dumitriu

“…The appearance on the free market of synthetic cannabinoids raised the researchers’ interest in establishing their molecular similarity by QSAR analysis. A rigorous criterion for classifying drugs is their chemical structure. …”
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On Computation of Degree-Based Entropy of Planar Octahedron Networks by Tian-Le Sun, Haidar Ali, Bilal Ali, Usman Ali, Jia-Bao Liu, Parvez Ali

“…To analyze the biocompatibility of the compounds, topological indices are used in the research of QSAR/QSPR studies. The degree-based entropy is inspired by Shannon’s entropy. …”
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Valency-Based Topological Properties of Linear Hexagonal Chain and Hammer-Like Benzenoid by Yi-Xia Li, Abdul Rauf, Muhammad Naeem, Muhammad Ahsan Binyamin, Adnan Aslam

“…The significance of topological indices is linked to their use in QSPR/QSAR modelling as descriptors. Mathematical associations between a particular molecular or biological activity and one or several biochemical and/or molecular structural features are QSPRs (quantitative structure-property relationships) and QSARs (quantitative structure-activity relationships). …”
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Some New Upper Bounds for the Y-Index of Graphs by Durbar Maji, Ganesh Ghorai, Faria Ahmed Shami

“…In mathematical chemistry, the topological indices with highly correlation factor play a leading role specifically for developing crucial information in QSPR/QSAR analysis. Recently, there exists a new graph invariant, namely, Y-index of graph proposed by Alameri as the sum of the fourth power of each and every vertex degree of that graph. …”
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Distance-Based Topological Descriptors on Ternary Hypertree Networks by Yun Yu, D. Antony Xavier, Eddith Sarah Varghese, Deepa Mathew, Muhammad Kamran Siddiqui, Samuel Asefa Fufa

“…Topological indices are numeric parameters which portray the topology of a subatomic structure. In QSAR/QSPR analysis, topological descriptors play a vital role to examine the topology of a network. …”
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Eccentric Harmonic Index for the Cartesian Product of Graphs by Kamel Jebreen, Muhammad Haroon Aftab, M. I. Sowaity, B. Sharada, A. M. Naji, M. Pavithra

“…These obtained formulas can be used in QSAR and QSPR studies to get a better understanding of their applications in mathematical chemistry.…”
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