Predicting toxicity through computers: a changing world

Author(s): Benfenati Emilio

QSAR Analysis of 2-Amino or 2-Methyl-1-Substituted Benzimidazoles Against Pseudomonas aeruginosa

Author(s): Sanja O. Podunavac-Kuzmanović | Dragoljub D. Cvetković | Dijana J. Barna

3D-QSAR Studies on a Series of Dihydroorotate Dehydrogenase Inhibitors: Analogues of the Active Metabolite of Leflunomide

Author(s): Shun-Lai Li | Mao-Yu He | Hong-Guang Du

27-day variation in cloud amount and relationship to the solar cycle

Design, Synthesis, and Biological Evaluation of Benzylamino-Methanone Based Cholesteryl Ester Transfer Protein Inhibitors

Author(s): Ghassan Abu Sheikha | Reema Abu Khalaf | Areej Melhem | Ghadeer Albadawi

Seleção de variáveis em QSAR

Author(s): Ferreira Márcia Miguel Castro | Montanari Carlos Alberto | Gaudio Anderson Coser

Author(s): Ovidiu Ivanciuc

Octopaminergic agonists for the cockroach neuronal octopamine receptor

Author(s): Akinori Hirashima | Masako Morimoto | Eiichi Kuwano | Morifusa Eto

Quantitative Structure-Activity Relationships on Lipoxygenase Inhibitors

Author(s): Dimitra Hadjipavlou-Litina | Eleni Pontiki

3-D QSAR CoMFA study of nitrogen mustards possessing new chemical entities as possible anticancer agents

Author(s): Anand R | Sumathi K | Sharma S | Murugan V

Databases and QSAR for Cancer Research

Author(s): Adeel Malik | Hemajit Singh | Munazah Andrabi | Syed Akhtar Husain | Shandar Ahmad

QSAR analysis of N-Alkyl imidazole analogues as antibacterial agents

Empirical prediction of peptide octanol-water partition coefficients

Author(s): Channa K. Hattotuwagama | Darren R. Flower

QSAR studies on structurally similar oxalyl aryl amino benzoic acid derivatives as antidiabetic agents

Author(s): Verma N | Mittal M | Verma R K

A Structural Modelling Study on Marine Sediments Toxicity

Author(s): Lorentz JÃƒÂ¤ntschi | Sorana D. BolboacÃ„Âƒ

Performance of Kier-Hall E-state Descriptors in Quantitative Structure Activity Relationship (QSAR) Studies of Multifunctional Molecules

Author(s): Darko Butina

Quantitative Structure Ã¢Â€Â“ Antioxidant Activity Relationships of Flavonoid Compounds

Author(s): Orsolya Farkas | Judit Jakus | KÃƒÂ¡roly HÃƒÂ©berger

QSAR analysis on β-carboline as antitumor agent

Author(s): Valentina P | Ilango K | Yamuna K | Purushothaman D | Samyuktha Rani A

Correlations between the lipophilicity and the inhibitory activity of different substituted benzimidazoles

Author(s): SANJA O. PODUNAVAC-KUZMANOVIĆ | DRAGOLJUB D. CVETKOVIĆ | DIJANA J. BARNA

Molecular Descriptors Family on Vertex Cutting: Relationships between Acelazolamide Structures and their Inhibitory Activity

Author(s): Sorana D. BOLBOACĂ | Monica M. MARTA | Carmen E. STOENOIU | Lorentz JÄNTSCHI

Ecological risk assessment in prevention of pollution of auxiliary products of textile sector

Author(s): Cristiano Christofaro | Mônica Maria Diniz Leão

Correlation between the lipophilicity and antifungal activity of some benzoxazole derivatives

Author(s): Podunavac-Kuzmanović Sanja O. | Velimirović Sonja D.

QSAR study of benzimidazole derivatives inhibition on escherichia coli methionine Aminopeptidase

Author(s): Zahra Garkani-Nejad | Fereshteh Saneie

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

Theoretical study on the structural effect of some organic compounds as corrosion nhibitors on mild steel in acid media

Author(s): Iran Sheikhshoaie | Hossein Nezamabadipour

HomoSAR: An Integrated Approach Using Homology Modeling and Quantitative Structure-Activity Relationship for Activity Prediction of Peptides

Author(s): Raghuvir R. S. Pissurlenkar | Evans C. Coutinho

StructureÃ¢Â€Â“Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants

Author(s): Andrey A. Toropov | Pablo Duchowicz | Eduardo A. Castro

Exploring QSAR of Non-Nucleoside Reverse Transcriptase Inhibitors by Neural Networks: TIBO Derivatives

Author(s): Latifa Douali | Didier Villemin | Driss Cherqaoui

QSAR Study of Skin Sensitization Using Local Lymph Node Assay Data

Author(s): Adam Fedorowicz | Lingyi Zheng | Harshinder Singh | Eugene Demchuk

The Quantitative Structure-Mutagenicity Relationship of Polycylic Aromatic Hydrocarbon Metabolites

Author(s): Dooil Kim | Suk-In Hong | Dae-Sil Lee

Chromatographic Retention Times of Polychlorinated Biphenyls: from Structural Information to Property Characterization

Author(s): Lorentz JÃƒÂ¤ntschi | Sorana D. Bolboaca | Mircea V. Diudea

Introducing Spectral Structure Activity Relationship (S-SAR) Analysis. Application to Ecotoxicology

Author(s): Mihai V. Putz | Ana-Maria LacrÃ„ÂƒmÃ„Âƒ

3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis

Author(s): Weerasak Samee | Patcharawee Nunthanavanit | Jiraporn Ungwitayatorn

Toxicity Assessment of Atrazine and Related Triazine Compounds in the Microtox Assay, and Computational Modeling for Their Structure-Activity Relationship

QSAR Studies on N-aryl Derivative Activity Towards Alzheimer’s Disease

Author(s): Kamalakaran Anand Solomon | Srinivasan Sundararajan | Veluchamy Abirami

Current Mathematical Methods Used in QSAR/QSPR Studies

Author(s): Peixun Liu | Wei Long

Modeling the LPS Neutralization Activity of Anti-Endotoxins

Predicting arene rate coefficients with respect to hydroxyl and other free radicals in the gas-phase: a simple and effective method using a single topological descriptor

Author(s): M. R. McGillen | C. J. Percival | G. Pieterse | L. A. Watson | D. E. Shallcross

Predicting arene rate coefficients with respect to hydroxyl and other free radicals in the gas-phase: a simple and effective method using a single topological descriptor

Author(s): M. R. McGillen | C. J. Percival | G. Pieterse | L. A. Watson | D. E. Shallcross

From functional food to medicinal product: Systematic approach in analysis of polyphenolics from propolis and wine

Author(s): Medić-Šarić Marica | Rastija Vesna | Bojić Mirza | Maleš Željan

The nucleus of differentiated root plant cells: modifications induced by arbuscular mycorrhizal fungi

Author(s): G Lingua | A Fusconi | G Berta

Influence of products of plant origin in the oviposition and embryonic development of Euborellia annulipes (Dermaptera: Anisolabididae)

Author(s): Aldeni Barbosa da Silva | Jacinto de Luna Batista | Carlos Henrique de Brito

QSAR Studies on Andrographolide Derivatives as α-Glucosidase Inhibitors

KiDoQ: using docking based energy scores to develop ligand based model for predicting antibacterials

Author(s): Garg Aarti | Tewari Rupinder | Raghava Gajendra

QSAR studies of benzofuran/benzothiophene biphenyl derivatives as inhibitors of PTPase-1B

Author(s): Kaushik D | Kumar R | Saxena A

3D-QSAR studies of xanthone derivatives as human alpha glucosidase inhibitors

Author(s): Uzma Saqib | Mohammad Imran Siddiqi

Quantitative Structure Activity Relationship for The Computational Prediction of Aurora-B Inhibitors

Author(s): Jayashankar.L | Syama Sundar.B

Descriptive mining for the QSAR problem

Author(s): Luminita DUMITRIU | Marian CRACIUN | Cristina SEGAL | Lucian GEORGESCU

Recording Evolution Supervised by a Genetic Algorithm for Quantitative Structure-Activity Relationship Optimization

Author(s): Lorentz JÄNTSCHI | Sorana D. BOLBOACĂ | Radu E. SESTRAŞ

Adsorption and Quantum Chemical Studies on the Inhibition Potentials of Some Thiosemicarbazides for the Corrosion of Mild Steel in Acidic Medium

Author(s): Eno E. Ebenso | David A. Isabirye | Nnabuk O. Eddy

Review of Quantitative Structure - Activity Relationships for Acute Mammalian Toxicity

Author(s): Ivanka Tsakovska | Iglika Lessigiarska | Tatiana Netzeva | Ilza Pajeva | Andrew Worth

In Silico Prediction of Estrogen Receptor Subtype Binding Affinity and Selectivity Using Statistical Methods and Molecular Docking with 2-Arylnaphthalenes and 2-Arylquinolines

Author(s): Zhizhong Wang | Yan Li | Chunzhi Ai | Yonghua Wang

ANÁLISIS DE LOS PARÁMETROS TEMPORALES EN UN PARTIDO DE BÁDMINTON

Author(s): D. Cabello | P. Padial

QSAR study for the prediction of IC50 and Log P for 5-N-Acetyl-Beta-DNeuraminic Acid structurally similar compounds using stepwise (multivariate) linear regression

Author(s): Ponmary Pushpa Latha D. | Jeya Sundara Sharmila D.

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.

Comparative molecular similarity indices analysis of 1-(Naphthylalky1)-1H-imidazole analogs with antiepileptic activity

Author(s): Ganguly S | Mishra R

Classifying and scoring of molecules with the NGN: new datasets, significance tests, and generalization

Author(s): Ma Eddie | Cameron Christopher | Kremer Stefan

Development of QSAR model for immunomodulatory activity of natural coumarinolignoids

Author(s): Dharmendra K Yadav | Abha Meena | Ankit Srivastava | et al

Anlysis of Variables in a Game of Badminton Análisis de los parámetros temporales en un partido de Bádminton

Author(s): D. Cabello | P. Padial

Synthesis, screening and QSAR studies of 3-benzoyl-2-oxo/thioxo-1,2,3,4-tetrahydro-pyrimidine analogues as antibacterial agents

Author(s): Ramesh L. Sawant | Manish S. Bhatia

In Silico Quantitative Structure-Activity Relationship Studies on P-gp Modulators of Tetrahydroisoquinoline-Ethyl-Phenylamine Series

Author(s): Gadhe Changdev | Madhavan Thirumurthy | Kothandan Gugan | Cho Seung

LIPOPHILICITY AND ANTIFUNGAL ACTIVITY OF SOME 2-SUBSTITUTED BENZIMIDAZOLE DERIVATIVES

Author(s): SANJA O. PODUNAVAC-KUZMANOVIĆ | DRAGOLJUB D. CVETKOVIĆ

QSAR MODELING OF ANTIBACTERIAL ACTIVITY OF SOME BENZIMIDAZOLE DERIVATIVES

Author(s): SANJA O. PODUNAVAC-KUZMANOVIĆ | DRAGOLJUB D. CVETKOVIĆ

3D QSAR STUDIES ON A SERIES OF QUINAZOLINE DERRIVATIVES AS TYROSINE KINASE (EGFR) INHIBITOR: THE k-NEAREST NEIGHBOR MOLECULAR FIELD ANALYSIS APPROACH.

Author(s): Malleshappa N. Noolvi | Harun M. Patel

Studies of antimicrobial activities of some 4-thiazolidinone fused pyrimidines, [1,5]-benzodiazepines and their oxygen substituted hydroxylamine derivatives

Author(s): Singh Bhawani | Maheshwari A | Dak G | Sharma K | Talesara G

QSAR Study of Novel Benzothiophene Derivatives as Potent Anticancer Agent

Investigations on Inhibitors of Hedgehog Signal Pathway: A Quantitative Structure-Activity Relationship Study

Author(s): Ruixin Zhu | Qi Liu | Jian Tang | Huiliang Li | Zhiwei Cao

Molecular graphics-structural and molecular graphics descriptors in a QSAR study of 17-a-acetoxyprogesterones

Author(s): Kiralj Rudolf | Ferreira Márcia M. C.

Ecdysteroid 7,9(11)-dien-6-ones as potential photoaffinity labels for ecdysteroid binding proteins

3D-QSAR of Cyclooxygenase-2 Inhibitors by Genetic Function Approximation

Author(s): Anand V. Raichurkar | Vithal M. Kulkarni

Three Dimensional Receptor Surface Model of Octopaminergic Agonists for the Locust Neuronal Octopamine Receptor

Author(s): Akinori Hirashima | Eiichi Kuwano | Morifusa Eto

Comparative QSPR Studies with Molecular Connectivity, Molecular Negentropy and TAU Indices. Part 2. Lipid-Water Partition Coefficient of Diverse Functional Acyclic Compounds

Author(s): Kunal Roy | Achintya Saha

Three-Dimensional Molecular Field Analyses of Agonists for Tyramine Receptor which Inhibit Sex-Pheromone Production in Plodia interpunctella

Author(s): Akinori Hirashima | Tomohiko Eiraku | Eiichi Kuwano | Morifusa Eto

A Combinatorial Protocol in Multiple Linear Regression to Model GasChromatographic Response Factor of Organophosphonate Esters

Author(s): Yenamandra S. Prabhakar

The synthesis and preliminary pharmacological evaluation of the racemic cis and trans 3-alkylfentanyl analogues

Structural Evolution of the Protein Kinase-Like Superfamily.

Author(s): Scheeff | Bourne

2D-QSAR study of indomethacin ester derivatives as cyclooxygenase-2- inhibitors

Author(s): Kant Geeta | Parate Anupama | Chaturvedi S

A quantitative structure-activity relationship study of novel inhibitors of cyclooxygenase-2: The 5-aryl-2,2-dialkyl-4-phenyl-3(2 H)furanone derivatives

Author(s): Singh P | Shekhawat Manju

Receptor Guided 3D-QSAR: A Useful Approach for Designing of IGF-1R Inhibitors

Asymmetric bagging and feature selection for activities prediction of drug molecules

Author(s): Li Guo-Zheng | Meng Hao-Hua | Lu Wen-Cong | Yang Jack | Yang Mary

3D-QSAR CoMFA study of some heteroarylpyrroles as possible anticandida agents

Author(s): Sharma P | Sharma S | Sharma Archana | Suresh B

Structure-activity models of oral clearance, cytotoxicity, and LD50: a screen for promising anticancer compounds

Author(s): Boik John | Newman Robert

A QSAR Study of Some Cyclobutenediones as CCR1 Antagonists by Artificial Neural Networks Based on Principal Component Analysis

Author(s): M Shahlaei | A Fassihi | L Saghaie | E Arkan | A Pourhossein

Prediction of the inhibitory activity of benzimidazole derivatives against Bacillus spp.

Author(s): Podunavac-Kuzmanovića Sanja O. | Cvetković Dragoljub D. | Gadžurić Slobodan B.

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

Effect of Weight Updates Functions in QSAR/QSPR Modeling using Artificial Neural Network

Author(s): Mohammad Asadollahi- Baboli

3D-QSAR STUDIES ON 2- ARYLCARBONYL -3-TRIFLUOROMETHYLQUINOXALINE 1, 4-DI-N- OXIDE DERIVATIVES AND THEIR REDUCED ANALOGUES USING K-NN MFA APPROACH

Author(s): Joohee Pradhan

Combined Pharmacophore Modeling, Docking, and 3D-QSAR Studies of PLK1 Inhibitors

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

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

VPython Application To The Computer-aided Drug Design Problem

Application of lipophilicity parameters in QSRR analysis of newly synthesized s-triazine derivatives: Prediction of the retention behavior

A contribution to the study of hydrophobicity (lipophilicity) of bile acids with an emphasis on oxo derivatives of 5β-cholanoic acid

Author(s): Poša Mihalj | Rašeta Milena | Kuhajda Ksenija

A Novel Approach for a Toxicity Prediction Model of Environmental Pollutants by Using a Quantitative Structure-Activity Relationship Method Based on Toxicogenomics

Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) Studies on α1A-Adrenergic Receptor Antagonists Based on Pharmacophore Molecular Alignment

Author(s): Xin Zhao | Minsheng Chen | Biyun Huang | Hong Ji | Mu Yuan

Two dimensional QSAR study of novel 2-(4-methyl sulfonylphenyl) pyrimidine derivatives as highly potent and specific COX-2 inhibitors

Author(s): A.K. Pathak*, Satish K. Sarankar, Parul Mehta

2D-QSAR study of 4-(4-alkoxylphenyl)-3-ethyl-4H-1,2,4-triazoles as open-chain analogues of 7-alkoxyl-4,5-dihydro[1,2,4]triazolo[4,3-a] quinolines

Author(s): Harish Pandey1, Parul Mehta1, A.K.Pathak1, Himesh Soni2

Flavonoids as Vasorelaxant Agents: Synthesis, Biological Evaluation and Quantitative Structure Activities Relationship (QSAR) Studies

Entropy Approach to the Study of Biological Activity of Chemical Compounds. The Other Side of Radioprotectors

Author(s): Vladimir K. Mukhomorov

Investigation on Quantitative Structure Activity Relationships and Pharmacophore Modeling of a Series of mGluR2 Antagonists

Transporter-Mediated Drug Interaction Strategy for 5-Aminolevulinic Acid (ALA)-Based Photodynamic Diagnosis of Malignant Brain Tumor: Molecular Design of ABCG2 Inhibitors

2D-QSAR model development and analysis on variant groups of anti -tuberculosis drugs

Author(s): Neeraja Dwivedi* | Bhartendu Nath Mishra | Vishwa Mohan Katoch

Reviewing Ligand-Based Rational Drug Design: The Search for an ATP Synthase Inhibitor

Author(s): Chia-Hsien Lee | Hsuan-Cheng Huang | Hsueh-Fen Juan

QSAR ANALYSIS ON 4-QUINOLONE DERIVATIVES FOR DEVELOPMENT OF NOVEL GABAA RECEPTOR LIGANDS : A RESEARCH

Author(s): Aditi Kaushik1, Harmeet kaur*1, Manish Sharma2

Nutrition transition among adolescents of a south-Mediterranean country: dietary patterns, association with socio-economic factors, overweight and blood pressure. A cross-sectional study in Tunisia

Development and validation of a questionnaire assessing volitional competencies to enhance the performance of physical activities in chronic low back pain patients

Residual-QSAR. Implications for genotoxic carcinogenesis

Author(s): Putz Mihai

Quantitative Structure Inter-Activity Relationship (QSInAR). Cytotoxicity Study of Some Hemisynthetic and Isolated Natural Steroids and Precursors on Human Fibrosarcoma Cells HT1080

Author(s): Mihai V. Putz | Marius Lazea | Louis P. Sandjo

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 QSAR study on some series of anti-hepatitis B virus (HBV) agents

Author(s): Preet K. Arora | Satya P. Gupta | Vaishali M. Patil

Predicting highly-connected hubs in protein interaction networks by QSAR and biological data descriptors

Author(s): Michael Hsing | Kendall Byler | Artem Cherkasov

Theoretically Predicted Descriptors Based Quantitative Structure Activity Relationship Study of the Activity of Acridines Against B-16 Melanoma

Author(s): Bahjat A. Saeed | Rita S. Elias | Sadiq M.-H. Ismael | Kawkab A. Hussain

Water Quality Assessment, Trophic Classification and Water Resources Management

Author(s): Arkadi Parparov

Assessment of Random Assignment in Training and Test Sets using Generalized Cluster Analysis Technique

Author(s): Sorana D. BOLBOACĂ

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

QSAR Modeling of Some 2-methoxy Acridones: Cytotoxic Agents in Multi Drug Resistant Cells

Author(s): N.S.H.N. Moorthy | P. Trivedi

Quantitative Structure-activity Relationship Studies on Benzodiazepine Hydroxamic Acid Inhibitors of Matrix Metalloproteinases and Tumor Necrosis Factor-a Converting Enzyme

Author(s): S.P. Gupta | S. Kumaran

Quantitative Structure-Activity Relationship Studies on Matrix Metalloproteinase Inhibitors: Piperazine, Piperidine and Diazepine Hydroxamic Acid Analogs

Author(s): S.P. Gupta | S. Kumaran

QSAR STUDY ON ISONICOTINOYLHYDRAZONES AS ANTIMYCOBACTERIAL AGENTS

Author(s): Ashok Sarjerao Narute

2 D - QSAR studies on CYP26A1 inhibitory activity of 1-[benzofuran-2-yl-(4-alkyl/aryl-phenyl)-methyl]-1 H-triazoles

Author(s): Madhu Yadav

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

Density Functional Theory Based Quantitative Structure Activity Relationship Study of 2,5-Bis(1-Aziridinyl)-p-Benzoquinones with Lymphoid Leukemia

Author(s): Bahjat A. Saeed | Rita S. Elias

Unbalance Quantitative Structure Activity Relationship Problem Reduction in Drug Design

Author(s): D. Pugazhenthi | S. P. Rajagopalan

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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