Works about QSAR models

Results: 2272

Development and application of an LC-MS/MS method for the detection of N-nitrosochlordiazepoxide as a potential genotoxic impurity.

Published in:

Journal of Applied Pharmaceutical Science, 2025, v. 15, n. 5, p. 242, doi. 10.7324/JAPS.2025.199616

By:

Birudukota, Srinivas;
Mangalapu, Bhaskar;
Ramakrishna, Ramesha Andagar;
Halder, Swagata

Publication type:

Article

Quantitative Structure–Activity Relationship Modeling Based on Improving Kernel Ridge Regression.

Published in:

Journal of Chemometrics, 2025, v. 39, n. 5, p. 1, doi. 10.1002/cem.70027

By:

Mahmood, Shaimaa Waleed;
Basheer, Ghalya Tawfeeq;
Algamal, Zakariya Yahya

Publication type:

Article

Adaptive BMRFO: Optimizing Descriptor Selection for Improved QSAR Biodegradation Classification.

Published in:

IAENG International Journal of Computer Science, 2025, v. 52, n. 5, p. 1585

By:

Nabila Aziz, Nor Fatin;
Yusof, Norfadzlia Mohd;
Gharehchopogh, Farhad Soleimanian;
Pratama, Satrya Fajri

Publication type:

Article

QSAR Modeling, Molecular Docking and ADMET Study of Aryl Fluorosulfate Derivatives as Potential Anti-TB Agents.

Published in:

Polycyclic Aromatic Compounds, 2025, v. 45, n. 3, p. 423, doi. 10.1080/10406638.2024.2408461

By:

Zhang, Ya-Kun;
Tong, Jian-Bo;
Guo, Jia-Le;
Qing, Zhi-Peng

Publication type:

Article

The Contributions of the Celtic Masters and Their Associates.

Published in:

Skin Pharmacology & Physiology, 2013, v. 26, n. 4-6, p. 343, doi. 10.1159/000352012

By:

Moss, G.P.

Publication type:

Article

Development of a quantitative structure activity relations (QSAR) model to guide the design of fluorescent dyes for detecting amyloid fibrils.

Published in:

Biotechnic & Histochemistry, 2014, v. 89, n. 1, p. 1, doi. 10.3109/10520295.2013.785593

By:

Inshyn, DI;
Kovalska, VB;
Losytskyy, MY;
Slominskii, YL;
Tolmachev, OI;
Yarmoluk, SM

Publication type:

Article

Predicting small molecule fluorescent probe localization in living cells using QSAR modeling. 1. Overview and models for probes of structure, properties and function in single cells.

Published in:

Biotechnic & Histochemistry, 2013, v. 88, n. 8, p. 440, doi. 10.3109/10520295.2013.780634

By:

Horobin, RW;
Rashid-Doubell, F;
Pediani, JD;
Milligan, G

Publication type:

Article

Predicting small molecule fluorescent probe localization in living cells using QSAR modeling. 2. Specifying probe, protocol and cell factors; selecting QSAR models; predicting entry and localization.

Published in:

Biotechnic & Histochemistry, 2013, v. 88, n. 8, p. 461, doi. 10.3109/10520295.2013.780635

By:

Horobin, RW;
Rashid-Doubell, F

Publication type:

Article

Alternative methods for estimating common descriptors for QSAR studies of dyes and fluorescent probes using molecular modeling software: 1. Concepts and procedures.

Published in:

Biotechnic & Histochemistry, 2013, v. 88, n. 8, p. 477, doi. 10.3109/10520295.2013.811286

By:

Dapson, Richard W

Publication type:

Article

Alternative methods for estimating common descriptors for QSAR studies of dyes and fluorescent probes using molecular modeling software. 2. Correlations between log P and the hydrophilic/lipophilic index, and new methods for estimating degrees of amphiphilicity

Published in:

Biotechnic & Histochemistry, 2013, v. 88, n. 8, p. 489, doi. 10.3109/10520295.2013.811287

By:

Dapson, Richard W;
Horobin, Richard W

Publication type:

Article

Predicting and avoiding subcellular compartmentalization artifacts arising from acetoxymethyl ester calcium imaging probes. The case of fluo-3 AM and a general account of the phenomenon including a problem avoidance chart.

Published in:

Biotechnic & Histochemistry, 2012, v. 87, n. 7, p. 468, doi. 10.3109/10520295.2012.703691

By:

Thompson, K;
Dockery, P;
Horobin, RW

Publication type:

Article

Uptake and localization mechanisms of fluorescent and colored lipid probes. 1. Physicochemistry of probe uptake and localization, and the use of QSAR models for selectivity prediction.

Published in:

Biotechnic & Histochemistry, 2011, v. 86, n. 6, p. 379, doi. 10.3109/10520295.2010.515489

By:

Horobin, RW;
Stockert, JC

Publication type:

Article

Identifying apoptotic cells with the 3-hydroxyflavone derivative F2N12S, a ratiometric fluorescent small molecule probe selective for plasma membranes: a possible general mechanism for selective uptake into apoptotic cells.

Published in:

Biotechnic & Histochemistry, 2011, v. 86, n. 4, p. 255, doi. 10.3109/10520291003723426

By:

Hope-Roberts, M;
Horobin, RW;
Wainwright, M

Publication type:

Article

Novel fluorescent trimethine cyanine dye 7519 for amyloid fibril inhibition assay.

Published in:

Biotechnic & Histochemistry, 2011, v. 86, n. 3, p. 188, doi. 10.3109/10520291003648466

By:

Volkova, KD;
Kovalska, VB;
Inshin, D;
Slominskii, YL;
Tolmachev, OI;
Yarmoluk, SM

Publication type:

Article

QSAR modeling and transmission electron microscopy stereology of altered mitochondrial ultrastructure of white blood cells in patients diagnosed as schizophrenic and treated with antipsychotic drugs.

Published in:

Biotechnic & Histochemistry, 2005, v. 80, n. 3/4, p. 133, doi. 10.1080/10520290500303349

By:

Inuwa, IM;
Peet, M;
Williams, MA

Publication type:

Article

Why fluorescent probes for endoplasmic reticulum are selective: an experimental and QSAR-modelling study.

Published in:

Biotechnic & Histochemistry, 2003, v. 78, n. 6, p. 323, doi. 10.1080/10520290310001646659

By:

Colston, J.;
Horobin, R. W.;
Rashid-Doubell, F.;
Pediani, J.;
Johal, K. K.

Publication type:

Article

An alignment-independent three-dimensional quantitative structure–activity relationship study on ron receptor tyrosine kinase inhibitors.

Published in:

Journal of Bioinformatics & Computational Biology, 2022, v. 20, n. 3, p. 1, doi. 10.1142/S0219720022500159

By:

Zarei, Omid;
Raeppel, Stéphane L.;
Hamzeh-Mivehroud, Maryam

Publication type:

Article

Quantitative structure–activity relationship modeling reveals the minimal sequence requirement and amino acid preference of sirtuin-1's deacetylation substrates in diabetes mellitus.

Published in:

Journal of Bioinformatics & Computational Biology, 2022, v. 20, n. 3, p. 1, doi. 10.1142/S0219720022500081

By:

Shao, X.;
Kong, W.;
Li, Y.;
Zhang, S.

Publication type:

Article

COMPOUND ANALYSIS VIA GRAPH KERNELS INCORPORATING CHIRALITY.

Published in:

Journal of Bioinformatics & Computational Biology, 2010, v. 8, p. 63, doi. 10.1142/S0219720010005117

By:

BROWN, J.B.;
URATA, TAKASHI;
TAMURA, TAKEYUKI;
ARAI, MIDORI A.;
KAWABATA, TAKEO;
AKUTSU, TATSUYA

Publication type:

Article

Density Functional Theory (DFT) Study on the Nontoxic Alternative of Bisphenol A (BPA) Derivatives: A Comprehensive Review.

Published in:

Macromolecular Symposia, 2024, v. 413, n. 5, p. 1, doi. 10.1002/masy.202400090

By:

Agarwal, Parag;
Kumar, Anuj

Publication type:

Article

Ames Test Prediction on High Energy Molecules by On-The-Fly QSAR (OTF-QSAR).

Published in:

Propellants, Explosives, Pyrotechnics, 2017, v. 42, n. 1, p. 24, doi. 10.1002/prep.201600155

By:

Alliod, Charlotte;
Chemelle, Julie‐Anne;
Jacob, Guy;
Terreux, Raphaël

Publication type:

Article

Simple Method for Prediction of the Standard Gibbs Free Energy of Formation of Energetic Compounds.

Published in:

Propellants, Explosives, Pyrotechnics, 2014, v. 39, n. 6, p. 815, doi. 10.1002/prep.201400032

By:

Keshavarz, Mohammad Hossein;
Pouretedal, Hamid Reza;
Ghaedsharafi, Ali Reza;
Taghizadeh, Seyed Ehsan

Publication type:

Article

N‐Glycosylation‐Induced Pathologic Protein Conformations as a Tool to Guide the Selection of Biologically Active Small Molecules.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 54, p. 1, doi. 10.1002/chem.202401957

By:

Magni, Andrea;
Sciva, Cristiano;
Castelli, Matteo;
Digwal, Chander S.;
Rodina, Anna;
Sharma, Sahil;
Ochiana, Stefan;
Patel, Hardik J.;
Shah, Smit;
Chiosis, Gabriela;
Moroni, Elisabetta;
Colombo, Giorgio

Publication type:

Article

Chemical Predictive Modelling and Natural Product‐based Divergent Synthesis – Design of Type B PPAPs with Nanomolar Activities against MRSA.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 46, p. 1, doi. 10.1002/chem.202401955

By:

Peslalz, Philipp;
Vorbach, Andreas;
Bleisch, Anton;
Liberini, Elisa;
Kraus, Frank;
Izzo, Flavia;
Brötz‐Oesterhelt, Heike;
Götz, Friedrich;
Plietker, Bernd

Publication type:

Article

The sequence of amino acids as the basis for the model of biological activity of peptides.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 2, p. 1, doi. 10.1007/s00214-020-02707-8

By:

Toropova, Alla P.;
Raškova, Maria;
Raška Jr., Ivan;
Toropov, Andrey A.

Publication type:

Article

QSAR modeling of PET imaging agents for the diagnosis of Parkinson's disease targeting dopamine receptor.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 12, p. 1, doi. 10.1007/s00214-020-02687-9

By:

De, Priyanka;
Roy, Kunal

Publication type:

Article

aug-MIA-QSPR study of guanidine derivative sweeteners.

Published in:

European Food Research & Technology, 2013, v. 237, n. 4, p. 565, doi. 10.1007/s00217-013-2032-8

By:

Nunes, Cleiton;
Freitas, Matheus

Publication type:

Article

A pipeline for improved QSAR analysis of peptides: physiochemical property parameter selection via BMSF, near-neighbor sample selection via semivariogram, and weighted SVR regression and prediction.

Published in:

Amino Acids, 2014, v. 46, n. 4, p. 1105, doi. 10.1007/s00726-014-1667-5

By:

Dai, Zhijun;
Wang, Lifeng;
Chen, Yuan;
Wang, Haiyan;
Bai, Lianyang;
Yuan, Zheming

Publication type:

Article

Quantitative structure-activity relationship modeling of renin-inhibiting dipeptides.

Published in:

Amino Acids, 2012, v. 42, n. 4, p. 1379, doi. 10.1007/s00726-011-0833-2

By:

Udenigwe, Chibuike;
Li, Huan;
Aluko, Rotimi

Publication type:

Article

Novel amino acids indices based on quantum topological molecular similarity and their application to QSAR study of peptides.

Published in:

Amino Acids, 2011, v. 40, n. 4, p. 1169, doi. 10.1007/s00726-010-0741-x

By:

Hemmateenejad, Bahram;
Yousefinejad, Saeed;
Mehdipour, Ahmad

Publication type:

Article

Why OppA protein can bind sequence-independent peptides? A combination of QM/MM, PB/SA, and structure-based QSAR analyses.

Published in:

Amino Acids, 2011, v. 40, n. 2, p. 493, doi. 10.1007/s00726-010-0661-9

By:

Tian, Feifei;
Yang, Li;
Lv, Fenglin;
Luo, Xiaoli;
Pan, Yuzhu

Publication type:

Article

Computational structure–activity study directs synthesis of novel antitumor enkephalin analogs.

Published in:

Amino Acids, 2010, v. 38, n. 4, p. 1185, doi. 10.1007/s00726-009-0329-5

By:

Gredičak, M.;
Supek, A F.;
Kralj, M.;
Majer, Z.;
Hollósi, M.;
Šmuc, T.;
Mlinarić-Majerski, K.;
Horvat, Š.

Publication type:

Article

Gaussian process: an alternative approach for QSAM modeling of peptides.

Published in:

Amino Acids, 2010, v. 38, n. 1, p. 199, doi. 10.1007/s00726-008-0228-1

By:

Peng Zhou;
Xiang Chen;
Yuqian Wu;
Zhicai Shang

Publication type:

Article

In silico quantitative prediction of peptides binding affinity to human MHC molecule: an intuitive quantitative structure–activity relationship approach.

Published in:

Amino Acids, 2009, v. 36, n. 3, p. 535

By:

L. Yang;
F. Lv;
Q. Yang;
P. Zhou

Publication type:

Article

Binding specificity of the <span style="font-variant:small-caps">l</span> -arginine transport systems in mouse macrophages and human cells overexpressing the cationic amino acid transporter hCAT-1.

Published in:

Amino Acids, 2009, v. 36, n. 3, p. 483

By:

Dániel Erős;
László Őrfi;
Ildikó Csuka;
András Hrabák

Publication type:

Article

Molecular docking and QSAR studies of aromatase inhibitor androstenedione derivatives.

Published in:

Journal of Pharmacy & Pharmacology, 2010, v. 62, n. 12, p. 1717, doi. 10.1111/j.2042-7158.2010.01154.x

By:

Roy, Partha Pratim;
Roy, Kunal

Publication type:

Article

Synthesis, antifungal evaluation, two‐dimensional quantitative structure–activity relationship and molecular docking studies of isoxazole derivatives as potential fungicides.

Published in:

Pest Management Science, 2025, v. 81, n. 5, p. 2579, doi. 10.1002/ps.8152

By:

Tripathi, Kailashpati;
Kaushik, Parshant;
Yadav, Dinesh Kumar;
Kumar, Rakesh;
Misra, Sameer Ranjan;
Godara, Rajni;
Bashyal, Bishnu Maya;
Rana, Virendra Singh;
Kumar, Rajesh;
Yadav, Jagdish;
Shakil, Najam Akhtar

Publication type:

Article

Design, synthesis, fungicidal property and QSAR studies of novel β‐carbolines containing urea, benzoylthiourea and benzoylurea for the control of rice sheath blight.

Published in:

Pest Management Science, 2018, v. 74, n. 7, p. 1736, doi. 10.1002/ps.4873

By:

Zhang, Zhi‐Jun;
Zeng, Yong;
Jiang, Zhi‐Yan;
Shu, Ben‐Shui;
Sethuraman, Veeran;
Zhong, Guo‐Hua

Publication type:

Article

Antifeedant effect of polygodial and drimenol derivatives against Spodoptera frugiperda and Epilachna paenulata and quantitative structure‐activity analysis.

Published in:

Pest Management Science, 2018, v. 74, n. 7, p. 1623, doi. 10.1002/ps.4853

By:

Palacios, Sara M.;
Montenegro, Iván J.;
Villena, Joan;
del Corral, Soledad;
Diaz Napal, Georgina N.;
Carpinella, María C.;
Mellado, Marco;
Madrid, Alejandro M.;
Cuellar, Mauricio A.

Publication type:

Article

Quantitative structure–activity relationship (QSAR) analysis of plant‐derived compounds with larvicidal activity against Zika Aedes aegypti (Diptera: Culicidae) vector using freely available descriptors.

Published in:

Pest Management Science, 2018, v. 74, n. 7, p. 1608, doi. 10.1002/ps.4850

By:

Saavedra, Laura M.;
Duchowicz, Pablo R.;
Romanelli, Gustavo P.

Publication type:

Article

Issue Information.

Published in:: 2018
Publication type:: Table of Contents

Design, synthesis, antiviral activity and three-dimensional quantitative structure-activity relationship study of novel 1,4-pentadien-3-one derivatives containing the 1,3,4-oxadiazole moiety.

Published in:

Pest Management Science, 2016, v. 72, n. 3, p. 534, doi. 10.1002/ps.4018

By:

Gan, Xiuhai;
Hu, Deyu;
Li, Pei;
Wu, Jian;
Chen, Xuewen;
Xue, Wei;
Song, Baoan

Publication type:

Article

A perspective on the role of quantitative structure-activity and structure-property relationships in herbicide discovery.

Published in:

Pest Management Science, 2012, v. 68, n. 4, p. 513, doi. 10.1002/ps.3256

By:

Clark, Robert D

Publication type:

Article

Rational design of new agrochemical fungicides using substructural descriptors.

Published in:

Pest Management Science, 2011, v. 67, n. 4, p. 438, doi. 10.1002/ps.2082

By:

Speck-Planche, Alejandro;
Guilarte-Montero, Lisvey;
Yera-Bueno, Reider;
Rojas-Vargas, Julio A;
García-López, América;
Uriarte, Eugenio;
Molina-Pérez, Enrique

Publication type:

Article

MIA-QSAR evaluation of a series of sulfonylurea herbicides.

Published in:

Pest Management Science, 2008, v. 64, n. 8, p. 800, doi. 10.1002/ps.1565

By:

Bitencourt, Michelle;
Freitas, Matheus P.

Publication type:

Article

Quantitative structure-activity relationships for the toxicity of organophosphorus and carbamate pesticides to the Rainbow trout Onchorhyncus mykiss.

Published in:

Pest Management Science, 2006, v. 62, n. 9, p. 819, doi. 10.1002/ps.1233

By:

Bermüdez-Saldaña, José M.;
Cronin, Mark T. D.

Publication type:

Article

基于拓扑指数研究多氯联苯生物降解速率常数.

Published in:

Environmental Science & Technology (10036504), 2022, v. 45, n. 4, p. 15, doi. 10.19672/j.cnki.1003-6504.1875.21.338

By:

杨杰元;
杨雪颖;
杨沛艳;
冯惠;
冯长君

Publication type:

Article

MOLECULAR DESCRIPTORS, COMPUTATIONAL APPROACHES AND BIOLOGICAL ACTIVITY OF COMPOUNDS.

Published in:

Journal of Experimental Zoology India, 2017, v. 20, n. 2, p. 647

By:

Yadav, Esha;
Singh, Mahendra

Publication type:

Article

THEORETICAL AND EMPIRICAL MODELS IN HYDROPHILIC INTERACTION LIQUID CHROMATOGRAPHY.

Published in:

Instrumentation Science & Technology, 2014, v. 42, n. 3, p. 230, doi. 10.1080/10739149.2013.865214

By:

Jovanović, Marko;
Rakić, Tijana;
Jančić–Stojanović, Biljana

Publication type:

Article

Bio-Simulation Studies of Valganciclovir Hydrochloride: Molecular Descriptor-Based QSAR Modelling and Swiss ADME Analysis Using in silico Models.

Published in:

Indian Journal of Pharmaceutical Education & Research, 2025, v. 59, p. 132, doi. 10.5530/ijper.20251137

By:

Gangadhar, Yashavanth;
Al Turaifi, Amal Rasul;
Naveen, Nimbagal Raghavendra;
Goudanavar, Prakash;
Fattepur, Santhosh;
Sreeharsha, Nagaraja;
Islam, Mohammed Monirul;
Chohan, Muhammad Shahzad

Publication type:

Article