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Antiproliferative activity of NCI-DTP glutarimide derivatives. An alignment independent 3D QSAR study

Author(s): JELENA B. POPOVIĆ-DJORDJEVIĆ | LJILJANA I. DOŠEN-MIĆOVIĆ | IVAN O. JURANIĆ | BRANKO J. DRAKULIĆ
Prediction of PKCθ Inhibitory Activity Using the Random Forest Algorithm

Author(s): Ming Hao | Yan Li | Yonghua Wang | Shuwei Zhang
Application of Molecular Topology for the Prediction of Reaction Yields and Anti-Inflammatory Activity of Heterocyclic Amidine Derivatives

Author(s): Jordi Pla-Franco | María Gálvez-Llompart | Jorge Gálvez | Ramón García-Domenech
Antiproliferative activity of NCI-DTP glutarimide derivatives. An alignment independent 3D QSAR study - Supplementary Material

Author(s): JELENA B. POPOVIĆ-DJORDJEVIĆ | LJILJANA I. DOŠEN-MIĆOVIĆ | IVAN O. JURANIĆ | BRANKO J. DRAKULIĆ
Correlation between the lipophilicity and antifungal activity of some benzoxazole derivatives

Author(s): Podunavac-Kuzmanović Sanja O. | Velimirović Sonja D.
Design and Synthesis of Anti-MRSA Benzimidazolylbenzene-sulfonamides. QSAR Studies for Prediction of Antibacterial Activity

Author(s): Marco Martín González-Chávez | Francisco Méndez | Roberto Martínez | Cuaúhtemoc Pérez-González | Fidel Martínez-Gutiérrez
The Role of Three Dimensional Geometric Descriptors of Selected PAHS on Inducing Mortality in Juvenile Angel Fish (Pterophyllum scalare)

Author(s): A. Karami-Varnamkhasti | P. Eghtesadi-Araghi | H. Negarestan | O. Ranaei Siadat | A. Maghsoudlou
Quantitative structure-activity relationships to predict antibacterial effect of some benzimidazole derivatives

Author(s): Podunavac-Kuzmanović Sanja O. | Barna Dijana J. | Cvetković Dragoljub D.
Quantitative structure-activity relationship of some 1-benzylbenzimidazole derivatives as antifungal agents

Author(s): Podunavac-Kuzmanović Sanja O. | Barna Dijana J. | Cvetković Dragoljub D.
Effect of dihydropyrimidine derivatives on kinetic parameters of E.carotovora L-asparaginase

Author(s): Warangkar S.C. | Khobragade C.N. | Dawane B.S. | Bhosale R.B.
1Synthesis and QSAR analysis of 5-substituted (arylmethylene) pyridin-2-amine derivatives as potential antibacterials

Author(s): Bhatia M.S. | Mulani A.K. | Choudhari P.B. | Ingale K.B. | Bhatia N.M.
IKKβ inhibitor identification: a multi-filter driven novel scaffold

Author(s): Nagarajan Shanthi | Choo Hyunah | Cho Yong | Shin Kye Jung | Oh Kwang-Seok | Lee Byung | Pae Ae
Development of QSAR model for immunomodulatory activity of natural coumarinolignoids

Author(s): Dharmendra K Yadav | Abha Meena | Ankit Srivastava | et al
IN SILICO MODELLING AND DRUG DESIGN – A REVIEW

Author(s): Gupta Praveen kumar | Agrawal Pushpa | Shivakumar Neeta | Hiremath Suhasini.B
QSAR–CoMSIA applied to antipsychotic drugs with their dopamine D2 and serotonine 5HT2A membrane receptors

Author(s): SPERANTA AVRAM | DANIEL DUDA-SEIMAN | FLORIN BORCAN | PETER WOLSCHANN
Potent bace-1 inhibitor design using pharmacophore modeling, in silico screening and molecular docking studies

Author(s): John Shalini | Thangapandian Sundarapandian | Sakkiah Sugunadevi | Lee Keun
Molecular Modeling Approach to Cardiovascular Disease Targetting

Author(s): Chandra Sekhar Akula, | Prof. Allam Appa Rao, | Sameera.P, | SURESH KUMAR.SANGEETA | Sateesh Patchikolla
QSAR MODELING OF ANTIBACTERIAL ACTIVITY OF SOME BENZIMIDAZOLE DERIVATIVES

Author(s): SANJA O. PODUNAVAC-KUZMANOVIĆ | DRAGOLJUB D. CVETKOVIĆ
Regression Analysis on the Chemical Descriptors of a Selected Class of DPP4 Inhibitors

Author(s): Jose Isagani B. Janairo | Frumencio F. Co | Gerardo C. Janairo | Derrick Ethelbhert C. Yu
Thiazolidinone motif in anticancer drug discovery. Experience of DH LNMU medicinal chemistry scientific group

Author(s): Lesyk R. B. | Zimenkovsky B. S. | Kaminskyy D. V. | Kryshchyshyn A. P. | Havryluk D. Ya. | Atamanyuk D. V. | Subtel’na I. Yu. | Khyluk D. V.
QSAR Study of Novel Benzothiophene Derivatives as Potent Anticancer Agent

Author(s): Satish K. Sarankar | Kalpna Tomar | Jitendra Bajaj | Parul Mehta | A.K. Pathak | Mukul Tailang
In Vitro Antioxidant Activity of Selected 4-Hydroxy-chromene-2-one Derivatives—SAR, QSAR and DFT Studies

Author(s): Milan Mladenović | Mirjana Mihailović | Desanka Bogojević | Sanja Matić | Neda Nićiforović | Vladimir Mihailović | Nenad Vuković | Slobodan Sukdolak | Slavica Solujić
A QSAR STUDY ON PYRAZOLE AND TRIAZOLE DERIVATIVES AS SELECTIVE CANINE COX-2 INHIBITORS

Author(s): Sharma Brij Kishore | Shekhawat Manju | Singh Prithvi
Prediction of the inhibitory activity of benzimidazole derivatives against Bacillus spp.

Author(s): Podunavac-Kuzmanovića Sanja O. | Cvetković Dragoljub D. | Gadžurić Slobodan B.
A LINEAR QSAR AND DOCKING APPROACH TO MODEL INHIBITORY ACTIVITY OF 2-ARYLBENZOXAZOLE DERIVATIVES AS CHOLESTERYL ESTER TRANSFER PROTEIN (CETP) INHIBITORS

Author(s): MUKESH YADAV, ANURAJ NAYARISSERI, SHOBHA JOSHI, ANKITA GUPTA, PURVA HOLKAR, ASHISH RAJPUT, RISHABH JAIN
RECENT DEVELOPMENTS IN MODELING OF MONITORING IN THE ANAEROBIC BIOREACTOR SYSTEM

Author(s): KATHERIN INDRIAWATI | RAHMAT ANDY SAPUTRA | AYMAN ABO JABAL | TITIK BUDIATI | TOTOK R. BIYANTO
Pyrrolo[3,2-d]pyrimidine Derivatives as Type II Kinase Insert Domain Receptor (KDR) Inhibitors: CoMFA and CoMSIA Studies

Author(s): Xiao-Yun Wu | Wen-Hua Chen | Shu-Guang Wu | Yuan-Xin Tian | Jia-Jie Zhang
Experimental Methodologies and Evaluations of Computer-Aided Drug Design Methodologies Applied to a Series of 2-Aminothiophene Derivatives with Antifungal Activities

Author(s): Luciana Scotti | Marcus Tullius Scotti | Edeltrudes de Oliveira Lima | Marcelo Sobral da Silva | Maria do Carmo Alves de Lima | Ivan da Rocha Pitta | Ricardo Olímpio de Moura | Jaismary Gonzaga Batista de Oliveira | Rayssa Marques Duarte da Cruz | Francisco Jaime Bezerra Mendonça
Exploring MIA-QSARs for farnesyltransferase inhibitory effect of antimalarial compounds refined by docking simulations

Author(s): Elaine F. F. da Cunha | Teodorico C. Ramalho | Matheus P. Freitas | Omar Deeb | Sherin Alfalah
Exploring MIA-QSARs for farnesyltransferase inhibitory effect of antimalarial compounds refined by docking simulations

Author(s): Omar Deeb | Sherin Alfalah | Matheus P. Freitas | Elaine F. F. da Cunha | Teodorico C. Ramalho
PREDICTION OF THE BIODEGRADATION OF PETROLEUM THIOPHENE IN THE ENVIRONMENTAL

Author(s): Yana K. Koleva | Petko Petkov | Yordanka Tasheva
QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents

Author(s): Juan C. Garro Martinez | Pablo R. Duchowicz | Mario R. Estrada | Graciela N. Zamarbide | Eduardo A. Castro
3D QSAR Pharmacophore Modeling, in Silico Screening, and Density Functional Theory (DFT) Approaches for Identification of Human Chymase Inhibitors

Author(s): Mahreen Arooj | Sundarapandian Thangapandian | Shalini John | Swan Hwang | Jong Keun Park | Keun Woo Lee
Structural Requirements of N-Substituted Spiropiperidine Analogues as Agonists of Nociceptin/Orphanin FQ Receptor

Author(s): Pingping Bao | Xiaole Zhang | Hong Ren | Yan Li | Zulin Mu | Shuwei Zhang | Guohui Li | Ling Yang
Toxicity of Some Cinnamic Acid Derivatives to Common Bean (Phaseolus vulgaris)

Author(s): Alexandra JITĂREANU | Gabriela TĂTĂRÎNGĂ | Ana-Maria ZBANCIOC | Ursula STĂNESCU
Combined Pharmacophore Modeling, Docking, and 3D-QSAR Studies of PLK1 Inhibitors

Author(s): Shuai Lu | Hai-Chun Liu | Ya-Dong Chen | Hao-Liang Yuan | Shan-Liang Sun | Yi-Ping Gao | Pei Yang | Liang Zhang | Tao Lu
Genetic Function Approximation and Bayesian Models for the Discovery of Future HDAC8 Inhibitors

Author(s): Sundarapandian Thangapandian | Shalini John | Keun Woo Lee
Validation of Quantitative Structure-Activity Relationship (QSAR) Model for Photosensitizer Activity Prediction

Author(s): Neni Frimayanti | Mun Li Yam | Hong Boon Lee | Rozana Othman | Sharifuddin M. Zain | Noorsaadah Abd. Rahman
Predicting Antitumor Activity of Peptides by Consensus of Regression Models Trained on a Small Data Sample

Author(s): Andreja Radman | Matija Gredičak | Ivica Kopriva | Ivanka Jerić
Mebudipine and Dibudipine: A Review

Author(s): Massoud Mahmoudian
Modeling of the Interaction of Flavanoids with GABA (A) Receptor Using PRECLAV (Property-Evaluation by Class Variables)

Author(s): Vijay K. Agrawal | Basheerulla Shaik | Padmakar V. Khadikar | Shalini Singh
Computational modeling studies on anti-HIV-1 non-nucleoside reverse transcriptase inhibition by dihydroalkoxybenzyloxopyrimidines analogues: an electrotopological atomistic approach

Author(s): Nitin S. Sapre | Tarang Bhati | Swagata Gupta | Nilanjana Pancholi | Urmila Raghuvanshi | Divya Dubey | Vandana Rajopadhyay | Neelima Sapre
A study of new antimalarial artemisinins through molecular modeling and multivariate analysis

Author(s): Ferreira João E.V. | Figueiredo Antonio F. | Barbosa Jardel P. | Cristino Maria G.G. | Macedo Williams J.C. | Silva Osmarina P.P. | Malheiros Bruno V. | Serra Raymony T.A. | Ciriaco-Pinheiro Jose
The acceptance of in silico models for REACH: Requirements, barriers, and perspectives

Author(s): Benfenati Emilio | Diaza Rodolfo | Cassano Antonio | Pardoe Simon | Gini Giuseppina | Mays Claire | Knauf Ralf | Benighaus Ludger
In Silico Identification of Structure Requirement for Novel Thiazole and Oxazole Derivatives as Potent Fructose 1,6-Bisphosphatase Inhibitors

Author(s): Ming Hao | Xiaole Zhang | Hong Ren | Yan Li | Shuwei Zhang | Fang Luo | Mingjuan Ji | Guohui Li | Ling Yang
Synthesis, antituberculosis activity and QSAR study of some novel 2-(nitroaryl)-5-(nitrobenzylsulfinyl and sulfonyl)-1,3,4-thiadiazole derivatives

Author(s): Foroumadi A. | Sakhteman A. | Sharifzadeh Z. | Mohammadhosseini N. | Hemmateenejad B. | Moshafi MH. | Vosooghi M. | Amini M. | Shafiee A.
Structural Determinants of CX-4945 Derivatives as Protein Kinase CK2 Inhibitors: A Computational Study

Author(s): Hongbo Liu | Xia Wang | Jian Wang | Jinghui Wang | Yan Li | Ling Yang | Guohui Li
2D QSAR studies on 1, 3-disubstituted Uracil derivatives as potential anti-HIV agents

Author(s): Trupti S. Chitre*, Kalyani D. Asgaonkar, Shital M. Patil, Hemant P. Mhaske, Rohan Bamane, M. K. Kathiravan
Flavonoids as Vasorelaxant Agents: Synthesis, Biological Evaluation and Quantitative Structure Activities Relationship (QSAR) Studies

Author(s): Xiaowu Dong | Yanming Wang | Tao Liu | Peng Wu | Jiadi Gao | Jianchao Xu | Bo Yang | Yongzhou Hu
Classification of Anti-HIV Compounds using QSAR Studies

Author(s): Vignesh | Arnold Emerson I
3D-QSAR Studies on Thiazolidin-4-one S1P1 Receptor Agonists by CoMFA and CoMSIA

Author(s): Chuiwen Qian | Junxia Zheng | Gaokeng Xiao | Jialiang Guo | Zhaoqi Yang | Li Huang | Wei Chao | Longyi Rao | Pinghua Sun
Probing Structural Features and Binding Mode of 3-Arylpyrimidin-2,4-diones within Housefly γ-Aminobutyric Acid (GABA) Receptor

Author(s): Qinfan Li | Lihui Zhang | Zhi Ma | Xiangya Kong | Fangfang Wang | Hong Zhang | Yonghua Wang
Investigation on Quantitative Structure Activity Relationships and Pharmacophore Modeling of a Series of mGluR2 Antagonists

Author(s): Meng-Qi Zhang | Xiao-Le Zhang | Yan Li | Wen-Jia Fan | Yong-Hua Wang | Ming Hao | Shu-Wei Zhang | Chun-Zhi Ai
Studies on Log Po/w of Quinoxaline di-N-Oxides: A Comparison of RP-HPLC Experimental and Predictive Approaches

Author(s): Elsa Moreno | Elisabetta Gabano | Enrique Torres | James A. Platts | Mauro Ravera | Ignacio Aldana | Antonio Monge | Silvia Pérez-Silanes
Transporter-Mediated Drug Interaction Strategy for 5-Aminolevulinic Acid (ALA)-Based Photodynamic Diagnosis of Malignant Brain Tumor: Molecular Design of ABCG2 Inhibitors

Author(s): Toshihisa Ishikawa | Kenkichi Takahashi | Naokado Ikeda | Yoshinaga Kajimoto | Yuichiro Hagiya | Shun-ichiro Ogura | Shin-ichi Miyatake | Toshihiko Kuroiwa
2D-QSAR model development and analysis on variant groups of anti -tuberculosis drugs

Author(s): Neeraja Dwivedi* | Bhartendu Nath Mishra | Vishwa Mohan Katoch
Modeling the QSAR of ACE-Inhibitory Peptides with ANN and Its Applied Illustration

Author(s): Ronghai He | Haile Ma | Weirui Zhao | Wenjuan Qu | Jiewen Zhao | Lin Luo | Wenxue Zhu
Reviewing Ligand-Based Rational Drug Design: The Search for an ATP Synthase Inhibitor

Author(s): Chia-Hsien Lee | Hsuan-Cheng Huang | Hsueh-Fen Juan
Alert-QSAR. Implications for Electrophilic Theory of Chemical Carcinogenesis

Author(s): Mihai V. Putz | Cosmin Ionaşcu | Ana-Maria Putz | Vasile Ostafe
Combined 3D-QSAR and Docking Modelling Study on Indolocarbazole Series Compounds as Tie-2 Inhibitors

Author(s): Yuanxin Tian | Jian Xu | Zhonghuang Li | Zhengguang Zhu | Jiajie Zhang | Shuguang Wu
3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking

Author(s): Yinghua Jin | Ping Qi | Zhiwei Wang | Qirong Shen | Jian Wang | Weige Zhang | Hongrui Song
A web server for predicting inhibitors against bacterial target GlmU protein

Author(s): Singla Deepak | Anurag Meenakshi | Dash Debasis | Raghava Gajendra
The open-access dataset for insilico cardiotoxicity prediction system

Author(s): Sebastian Polak | Barbara Wisniowska | Kamil Fijorek | Anna Glinka | Milosz Polak | Aleksander Mendyk
A 3D-QSAR model based screen for dihydropyridine-like compound library to identify inhibitors of amyloid beta (Aβ) production

Author(s): Venkatarajan S Mathura | Nikunj Patel | Corbin Bachmeier | Michael Mullan | Daniel Paris
A novel strategy of epitope design in Neisseria gonorrhoeae

Author(s): Debmalya Barh | Amarendra Narayan Misra | Anil Kumar | Vasco Azevedo
A QSAR study on some series of anti-hepatitis B virus (HBV) agents

Author(s): Preet K. Arora | Satya P. Gupta | Vaishali M. Patil
Synthesis and Study of Anti Parkinsonism activity of 8-azabicyclo [3.2.1] octane Analogs

Author(s): Kalyan K. Sethi | Saurav M. Verma | Jayaprakash N. Pichikala | Podilama Suresh
Quantitative Structure Activity Relationship Analysis of Some Diarylsulphonylurea Derivatives as Tubulin Binding Agents

Author(s): Garvita Chaudhary | C. Karthikeyan | N.S. Hari Narayana Moorthy | Piyush Trivedi
2D and 3D QSAR: Modeling of TIBO Derivatives as Reverse Transcriptase 1 Inhibitors

Author(s): A. Thakur | B.K. Tiwari | M. Thakur | N.D. Pandey | S.S. Narvi | S. Thakur | A. Bharadwaj
2D, 3D Modeling of Inhibition Activity of Reverse Transcriptase-1 by HEPT Derivatives

Author(s): A. Thakur | B.K. Tiwari | M. Thakur | S. Thakur | N.D. Pandey | S.S. Narvi
QSAR Study on Triazine Derivatives as DHFR Inhibitors Using Electrotopological State

Author(s): Thakur Abhilash | Thakur Mamta | Thakur Suprajnya
QSAR Studies on Some GSK-3a Inhibitory 6-aryl-pyrazolo (3,4-b) pyridines

Author(s): Ashutosh Jamloki | C. Karthikeyan | S.K. Sharma | N.S. Hari Narayana Moorthy | P. Trivedi
Quantitative Structure Activity Relationships of Some Selective Inhibitors of Glucagon Receptor: A Hansch Approach

Author(s): C. Karthikeyan | P. Manoj Kumar | N.S. Hari Narayana Moorthy | S.K. Shrivastava | Piyush Trivedi
Antitumor and Quantitative Structure Activity Relationship Study for Dihydropyridones Derived from Curcumin

Author(s): Bahjat A. Saeed | Kawkab Y. Saour | Rita S. Elias | Najim A. Al-Masoudi | Paola La Cola
Antiviral and Quantitative Structure Activity Relationship Study for Dihydropyridones Derived from Curcumin

Author(s): Bahjat A. Saeed | Kawkab Y. Saour | Rita S. Elias | Najim A. Al-Masoudi

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