Works about QSAR models

Results: 2286

Discovery of Novel Potential Binders Targeting Norovirus 3CL Protease: A Machine Learning and Molecular Dynamics Approach.

Published in:

Journal of Computational Biophysics & Chemistry, 2026, v. 25, n. 2, p. 257, doi. 10.1142/S2737416525500474

By:

Babaker, Manal A.;
Alatawi, Hanan Ali;
AlRashidi, Aljazi Abdullah;
Moglad, Ehssan;
Abdulhakim, Jawaher A.;
Afzal, Muhammad;
Babiker, M. A.;
Zeid, Isam M. Abu;
Altayb, Hisham N.

Publication type:

Article

QSAR Models for Predicting the Antioxidant Potential of Chemical Substances.

Published in:

Journal of Xenobiotics, 2025, v. 15, n. 3, p. 80, doi. 10.3390/jox15030080

By:

Ghironi, Sofia;
Viganò, Edoardo Luca;
Selvestrel, Gianluca;
Benfenati, Emilio

Publication type:

Article

Energy Additivity Approaches to QSPR Modeling in Estimation of Dynamic Viscosity of Fatty Acid Methyl Ester and Biodiesel.

Published in:

Journal of the American Oil Chemists' Society (JAOCS), 2016, v. 93, n. 10, p. 1407, doi. 10.1007/s11746-016-2874-x

By:

Krisnangkura, Kanit;
Aryusuk, Kornkanok;
Phankosol, Suriya;
Lilitchan, Supathra

Publication type:

Article

Modeling and predicting the solute polarity parameter in reversed-phase liquid chromatography using quantitative structure-property relationship approaches.

Published in:

Journal of Separation Science, 2017, v. 40, n. 23, p. 4495, doi. 10.1002/jssc.201700603

By:

Golmohammadi, Hassan;
Dashtbozorgi, Zahra;
Khooshechin, Sajad

Publication type:

Article

Elucidation of the retention mechanism on a reverse-phase cyano column by modeling.

Published in:

Journal of Separation Science, 2014, v. 37, n. 15, p. 1919, doi. 10.1002/jssc.201400057

By:

Kouskoura, Maria G.;
Hadjipavlou‐Litina, Dimitra;
Markopoulou, Catherine K.

Publication type:

Article

NM-polynomial-based topological indices and graph entropies of porphyrazine.

Published in:

Journal of Supercomputing, 2024, v. 80, n. 19, p. 27011, doi. 10.1007/s11227-024-06440-y

By:

Khalid, Asma;
Iqbal, Shoaib;
Siddiqui, Muhammad Kamran

Publication type:

Article

The QSAR similarity principle in the deep learning era: Confirmation or revision?

Published in:

Foundations of Chemistry, 2020, v. 22, n. 3, p. 383, doi. 10.1007/s10698-020-09380-6

By:

Gini, Giuseppina

Publication type:

Article

3D QSAR studies on amphiphilic indoles for antimycobacterial activity.

Published in:

Journal of Biochemical & Molecular Toxicology, 2021, v. 35, n. 3, p. 1, doi. 10.1002/jbt.22675

By:

Bahuguna, Aparna;
Bharatam, Prasad V.;
Rawat, Diwan S.

Publication type:

Article

Measurement of biodegradability parameters for single unsubstituted and methylated polycyclic aromatic hydrocarbons in liquid bacterial suspensions.

Published in:

Biotechnology & Bioengineering, 2007, v. 97, n. 4, p. 922, doi. 10.1002/bit.21268

By:

Dimitriou-Christidis, Petros;
Autenrieth, Robin L.;
McDonald, Thomas J.;
Desai, Anuradha M.

Publication type:

Article

Exploration of Quantitative StructureReactivity Relationships for the Estimation of Mayr Nucleophilicity.

Published in:

Helvetica Chimica Acta, 2015, v. 98, n. 6, p. 863, doi. 10.1002/hlca.201400366

By:

Pereira, Florbela;
Latino, Diogo A. R. S.

Publication type:

Article

Simulation of urinary excretion of 1-hydroxypyrene in various scenarios of exposure to polycyclic aromatic hydrocarbons with a generic, cross-chemical predictive PBTK-model.

Published in:

International Archives of Occupational & Environmental Health, 2012, v. 85, n. 6, p. 689, doi. 10.1007/s00420-011-0713-9

By:

Jongeneelen, Frans;
ten Berge, Wil

Publication type:

Article

Influence of metal ionic characteristics on their biosorption capacity by Saccharomyces cerevisiae.

Published in:

Applied Microbiology & Biotechnology, 2007, v. 74, n. 4, p. 911, doi. 10.1007/s00253-006-0739-1

By:

Can Chen;
Jianlong Wang

Publication type:

Article

Chemical determinants of occupational hypersensitivity pneumonitis.

Published in:

Occupational Medicine, 2015, v. 65, n. 8, p. 673, doi. 10.1093/occmed/kqv143

By:

Seed, M. J.;
Enoch, S. J.;
Agius, R. M.

Publication type:

Article

A refined QSAR model for prediction of chemical asthma hazard.

Published in:

Occupational Medicine, 2015, v. 65, n. 8, p. 659, doi. 10.1093/occmed/kqv105

By:

Jarvis, J.;
Seed, M. J.;
Stocks, S. J.;
Agius, R. M.

Publication type:

Article

Occupational asthma from tafenoquine in the pharmaceutical industry: implications for QSAR.

Published in:

Occupational Medicine, 2015, v. 65, n. 3, p. 256, doi. 10.1093/occmed/kqu193

By:

Cannon, J.;
Fitzgerald, B.;
Seed, M.;
Agius, R.;
Jiwany, A.;
Cullinan, P.

Publication type:

Article

In this issue of Occupational Medicine.

Published in:

Occupational Medicine, 2015, v. 65, n. 3, p. 175, doi. 10.1093/occmed/kqv027

By:

Mounstephen, Andrew

Publication type:

Article

A quantitative structure–activity relationship (QSAR) study on glycan array data to determine the specificities of glycan-binding proteins.

Published in:

Glycobiology, 2012, v. 22, n. 4, p. 552, doi. 10.1093/glycob/cwr163

By:

Xuan, Pengfei;
Zhang, Yuehua;
Tzeng, Tzuen-rong Jeremy;
Wan, Xiu-Feng;
Luo, Feng

Publication type:

Article

In Silico Design of Novel Piperazine-Based mTORC1 Inhibitors Through DFT, QSAR and ADME Investigations.

Published in:

Biophysica, 2024, v. 4, n. 4, p. 517, doi. 10.3390/biophysica4040034

By:

Karim, El Mehdi;
Abchir, Oussama;
Nour, Hassan;
Daoui, Ossama;
El Khattabi, Souad;
Siddique, Farhan;
El Kouali, M'Hammed;
Talbi, Mohammed;
Errougui, Abdelkbir;
Chtita, Samir

Publication type:

Article

In Silico Studies, Design and Synthesis of Novel Fused Pyrimidine Derivatives as a DNA Gyrase Inhibitor and Antibacterial Activity Against Quinolone Resistant Escherichia Coli.

Published in:

Journal of Computational Biophysics & Chemistry, 2023, v. 22, n. 6, p. 687, doi. 10.1142/S2737416523500357

By:

Bhandare, Richie R.;
Helina, N.;
Subramani, Arun kumar;
Natarajan, Ramalakshmi;
Mali, Suraj N.;
Shaik, Afzal B.

Publication type:

Article

Identification of Novel 5-Lipoxygenase-Activating Protein (FLAP) Inhibitors by an Integrated Method of Pharmacophore Virtual Screening, Docking, QSAR and ADMET Analyses.

Published in:

Journal of Computational Biophysics & Chemistry, 2023, v. 22, n. 1, p. 77, doi. 10.1142/S2737416523500059

By:

Rullah, Kamal;
Roney, Miah;
Ibrahim, Zalikha;
Shamsudin, Nur Farisya;
Islami, Deri;
Ahmed, Qamar Uddin;
Lam, Kok Wai;
Mohd Aluwi, Mohd Fadhlizil Fasihi

Publication type:

Article

Extensive Study of DFT-Quantum Calculations Based QSAR Modeling of Fused 1,2,4-Triazine Derivatives Revealed Potent CYP1A1 Inhibitors.

Published in:

2022

By:

Ahmed, Hany E. A.;
Amer, Adel;
Senior, Samir A.;
Ihmaid, Saleh;
Almalghrabi, Mohammad;
El Massry, Abdel-Moneim;
Ahmed, Sahar;
Musa, Arafa;
Almikhlafi, Mohannad A.;
Salama, Samir A.;
Elhenawy, Ahmed A.

Publication type:

Correction Notice

Extensive Study of DFT-Quantum Calculations Based QSAR Modeling of Fused 1,2,4-Triazine Derivatives Revealed Potent CYP1A1 Inhibitors.

Published in:

Journal of Computational Biophysics & Chemistry, 2022, v. 21, n. 7, p. 741, doi. 10.1142/S2737416522300036

By:

Ahmed, Hany E. A.;
Amer, Adel;
Senior, Samir A.;
Ihmaid, Saleh;
Almalghrabi, Mohammad;
El Massry, Abdel-Moneim;
Ahmed, Sahar;
Musa, Arafa;
Almikhlafi, Mohannad A.;
Salama, Samir A.;
Elhenawy, Ahmed A.

Publication type:

Article

In Silico Screening for Novel Tyrosine Kinase Inhibitors with Oxindole Scaffold as Anti-Cancer Agents: Design, QSAR Analysis, Molecular Docking and ADMET Studies.

Published in:

Journal of Computational Biophysics & Chemistry, 2022, v. 21, n. 5, p. 583, doi. 10.1142/S2737416522500223

By:

Zangeneh, Jalalaldin;
Shirvani, Pouria;
Etebari, Mahmoud;
Saghaie, Lotfollah

Publication type:

Article

Balanced QSAR and Molecular Modeling to Identify Structural Requirements of Imidazopyridine Analogues as Anti-infective Agents Against Trypanosomiases.

Published in:

Journal of Computational Biophysics & Chemistry, 2022, v. 21, n. 1, p. 83, doi. 10.1142/S2737416521410015

By:

Mali, Suraj N.;
Pandey, Anima

Publication type:

Article

In silico design of potential HCV NS5B inhibitors: A comprehensive approach combining combinatorial library generation, ensemble docking, MM-GBSA calculations, QSAR model development, and molecular dynamics.

Published in:

Journal of Research in Pharmacy, 2025, v. 29, n. 2, p. 871, doi. 10.12991/jrespharm.1634330

By:

KARAMAN MAYACK, Berin;
ALAYOUBI, Muhammed Moyasar;
GEZGINCI, Mikail Hakan

Publication type:

Article

Machine learning based QSAR model for therapeutically active candidate drugs with thiazolidinedione (TZD) scaffold.

Published in:

Journal of Research in Pharmacy, 2024, v. 28, n. 4, p. 1135, doi. 10.29228/jrp.795

By:

GHOSH, Irina;
SINGH, Komal;
JAYAPRAKASH, Venkatesan;
JAYAPALAN, Sudeepan

Publication type:

Article

CONSTRUCTION OF QSAR MODELS TO PREDICT POTENCY ON A SERIES OF SUBSTITUTED IMIDAZOLE DERIVATIVES AS ANTIFUNGAL AGENTS.

Published in:

2023

By:

BEGHDADI, Sara El Mansouria;
MENACER, Rafik;
HALILEM, Sarra;
HAMEL, Imane;
BENSAID, Okkacha;
DELLAOUI, Yahia

Publication type:

Abstract

DISCOVERY OF NOVEL HCV NS5B POLYMERASE INHIBITORS BY IN SILICO APPROACHES.

Published in:

Journal of Research in Pharmacy, 2023, v. 27, p. 13, doi. 10.29228/jrp.456

By:

MAYACK, Berin KARAMAN

Publication type:

Article

Fingerprint-based QSAR Model Generation to Identify Structural Determinants of HCV NS5B Inhibition.

Published in:

Journal of Research in Pharmacy, 2023, v. 27, n. 4, p. 1421, doi. 10.29228/jrp.429

By:

KARAMAN MAYACK, Berin;
ALAYOUBI, Muhammed Moyasar;
GEZGINCI, Mikail Hakan

Publication type:

Article

QSAR and pharmacophore models for screening antiinflammatory activity among substituted (pyrrol?[1,2-a][1,2,4]triazino[2,3-c]quinazoline-5a-yl)carboxylic acids.

Published in:

Journal of Research in Pharmacy, 2022, v. 26, n. 5, p. 1420, doi. 10.29228/jrp.235

By:

STAVYTSKYI, Viktor;
ANTYPENKO, Oleksii;
DEVINYAK, Oleg;
VOSKOBOİNİK, Oleksii;
KOVALENKO, Sergiy

Publication type:

Article

Quantitative structure-activity studies of insect growth regulators: XIX. Effects of substituents on the aromatic moiety of dibenzoylhydrazines on larvicidal activity against the beet armyworm Spodoptera exigua.

Published in:

Pest Management Science, 2002, v. 58, n. 2, p. 131, doi. 10.1002/ps.429

By:

Nakagawa, Yoshiaki;
Smagghe, Guy;
Tirry, Luc;
Fujita, Toshio

Publication type:

Article

Quantitative structure-activity studies of insect growth regulators: XVIII. Effects of substituents on the aromatic moiety of dibenzoylhydrazines on larvicidal activity against the Colorado potato beetle Leptinotarsa decemlineata.

Published in:

Pest Management Science, 2001, v. 57, n. 9, p. 858, doi. 10.1002/ps.376

By:

Nakagawa, Yoshiaki;
Smagghe, Guy;
Van Paemel, Marleen;
Tirry, Luc;
Fujita, Toshio

Publication type:

Article

In-silico activity prediction and docking studies of some flavonol derivatives as anti-prostate cancer agents based on Monte Carlo optimization.

Published in:

BMC Chemistry, 2023, v. 17, n. 1, p. 1, doi. 10.1186/s13065-023-00999-y

By:

Tajiani, Faezeh;
Ahmadi, Shahin;
Lotfi, Shahram;
Kumar, Parvin;
Almasirad, Ali

Publication type:

Article

6D-QSAR for predicting biological activity of human aldose reductase inhibitors using quasar receptor surface modeling.

Published in:

BMC Chemistry, 2023, v. 17, n. 1, p. 1, doi. 10.1186/s13065-023-00970-x

By:

Sokouti, Babak;
Hamzeh-Mivehroud, Maryam

Publication type:

Article

QSAR and molecular docking studies of isatin and indole derivatives as SARS 3CL<sup>pro</sup> inhibitors.

Published in:

BMC Chemistry, 2023, v. 17, n. 1, p. 1, doi. 10.1186/s13065-023-00947-w

By:

Soleymani, Niousha;
Ahmadi, Shahin;
Shiri, Fereshteh;
Almasirad, Ali

Publication type:

Article

Comparison of various methods for validity evaluation of QSAR models.

Published in:

BMC Chemistry, 2022, v. 16, n. 1, p. 1, doi. 10.1186/s13065-022-00856-4

By:

Shayanfar, Shadi;
Shayanfar, Ali

Publication type:

Article

Quantitative structure-activity relationship (QSAR) studies for predicting activation of the ryanodine receptor type 1 channel complex (RyR1) by polychlorinated biphenyl (PCB) congeners.

Published in:

Journal of Environmental Science & Health. Part A. Toxic/Hazardous Substances & Environmental Engineering, 2010, v. 45, n. 3, p. 355, doi. 10.1080/10934520903467980

By:

Rayne, Sierra;
Forest, Kaya

Publication type:

Article

A molecular fragments variable connectivity index for studying the toxicity (Vibrio fischeri pT50) of substituted-benzenes.

Published in:

Journal of Environmental Science & Health. Part A. Toxic/Hazardous Substances & Environmental Engineering, 2009, v. 44, n. 3, p. 288, doi. 10.1080/10934520802598380

By:

Chen, Qiang;
Kou, Ying Wei;
Wang, Qiong;
Chen, Hui;
Yuan, Jiuyi

Publication type:

Article

Computational Prediction of 7-Ethoxyresorufin-O-Diethylase (EROD) and Luciferase (luc) Inducing Potency for 75 Congeners of Chloronaphthalene.

Published in:

Journal of Environmental Science & Health. Part A. Toxic/Hazardous Substances & Environmental Engineering, 2004, v. 39, n. 6, p. 1505, doi. 10.1081/ESE-120037850

By:

Fatandysz, J.;
Puzyn, T.

Publication type:

Article

STUDY ON THE SCREENING OF MOLECULAR STRUCTURE PARAMETER IN QSAR MODEL.

Published in:

Journal of Environmental Science & Health. Part A. Toxic/Hazardous Substances & Environmental Engineering, 2002, v. 37, n. 4, p. 601, doi. 10.1081/ESE-120003240

By:

Gao, Da-Wen;
Wang, Peng;
Yang, Lei;
Peng, Yong-Zhen;
Liang, Hong

Publication type:

Article

Single and mixture toxicity of selected pharmaceuticals to the aquatic macrophyte Lemna minor.

Published in:

Ecotoxicology, 2022, v. 31, n. 5, p. 714, doi. 10.1007/s10646-022-02537-3

By:

Ramírez-Morales, Didier;
Fajardo-Romero, Daniela;
Rodríguez-Rodríguez, Carlos E.;
Cedergreen, Nina

Publication type:

Article

QSAR study using acute toxicity of Daphnia magna and Hyalella azteca through exposure to polycyclic aromatic hydrocarbons (PAHs).

Published in:

Ecotoxicology, 2019, v. 28, n. 3, p. 333, doi. 10.1007/s10646-019-02025-1

By:

Ha, Hongjoo;
Park, Kapsong;
Kang, Guyoung;
Lee, Sungjong

Publication type:

Article

Estimating sensory irritation potency of volatile organic chemicals using QSARs based on decision tree methods for regulatory purpose.

Published in:

Ecotoxicology, 2015, v. 24, n. 4, p. 873, doi. 10.1007/s10646-015-1431-y

By:

Gupta, Shikha;
Basant, Nikita;
Singh, Kunwar

Publication type:

Article

A biology-based approach for quantitative structure-activity relationships (QSARs) in ecotoxicity.

Published in:

Ecotoxicology, 2009, v. 18, n. 2, p. 187, doi. 10.1007/s10646-008-0271-4

By:

Jager, Tjalling;
Kooijman, Sebastiaan A. L. M.

Publication type:

Article

Review of the quantitative structure–activity relationship modelling methods on estimation of formation constants of macrocyclic compounds with different guest molecules.

Published in:

Supramolecular Chemistry, 2011, v. 23, n. 9, p. 615, doi. 10.1080/10610278.2011.581281

By:

Ghasemi, J.B.;
Salahinejad, M.;
Rofouei, M.K.

Publication type:

Article

Entropies Via Various Molecular Descriptors of Layer Structure of H 3 BO 3.

Published in:

Mathematics (2227-7390), 2022, v. 10, n. 24, p. 4831, doi. 10.3390/math10244831

By:

Ghani, Muhammad Usman;
Kashif Maqbool, Muhammad;
George, Reny;
Ofem, Austine Efut;
Cancan, Murat

Publication type:

Article

The IRC Indices of Transformation and Derived Graphs.

Published in:

Mathematics (2227-7390), 2022, v. 10, n. 7, p. 1111, doi. 10.3390/math10071111

By:

Luo, Haichang;
Hayat, Sakander;
Zhong, Yubin;
Peng, Zhongyuan;
Réti, Tamás

Publication type:

Article

Chemical Graph Theory for Property Modeling in QSAR and QSPR—Charming QSAR & QSPR.

Published in:

Mathematics (2227-7390), 2021, v. 9, n. 1, p. 60, doi. 10.3390/math9010060

By:

Costa, Paulo C. S.;
Evangelista, Joel S.;
Leal, Igor;
Miranda, Paulo C. M. L.

Publication type:

Article

Quantitative Structure-Activity Relationships (QSARs) as a Tool for Predicting the Sorption of Organic Chemicals in Soils.

Published in:

Israel Journal of Chemistry, 2002, v. 42, n. 1, p. 55, doi. 10.1560/0P99-XT6B-9AMM-X3CM

By:

Gerstl, Zev

Publication type:

Article

A MULTIVARIATE INTERPOLATION APPROACH PREDICTING DRUG LD50 VALUE.

Published in:

Journal of Faculty of Pharmacy of Ankara University / Ankara Üniversitesi Eczacilik Fakültesi Dergisi, 2024, v. 48, n. 1, p. 20, doi. 10.33483/jfpau.1322948

By:

KARADUMAN, Gül;
KELLECİ ÇELİK, Feyza

Publication type:

Article