QSAR and Molecular Modeling Studies in Heterocyclic Drugs I

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Evaluation of the wave energy conversion efficiency in various coastal environments Energies, 7 6 , pp. Uras, T. Identifying hierarchies for fast optimal search Proceedings of the National Conference on Artificial Intelligence, 2, pp. Fang, G.

Duplicate citations

Kousha, M. Optimization of malachite green biosorption by green microalgae from aqueous solutions Journal of Environmental Studies, 40 1 , pp. Cassotti, M. Lee, S. QSPR study of rheological and mechanical properties of Chloroprene rubber accelerators. Rubber Chemistry and Technology, 87, Cassotti, M. Prediction of acute aquatic toxicity toward daphnia magna by using the GA-kNN method. Cordeiro M. Predictable capacity testing for conventional antitumor drugs, Farmacia, ; Prado-Prado F.

Development of classification and regression based QSAR models to predict rodent carcinogenic potency using oral slope factor.


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Ecotoxicol Environ Saf. Prediction of gas to water solvation enthalpy of organic compounds using support vector machine. Thermochimica Acta.

Models for anti-inflammatory activity of 8-substitutedanilino aminoquinolinecarbonitriles. Medicinal Chemistry Research. A quantitative structure-property relationship for determination of enthalpy of fusion of pure compounds. Journal of Thermal Analysis and Calorimetry. Chemoinformatics in multi-target drug discovery for anti-cancer therapy: In silico design of potent and versatile anti-brain tumor agents.

Anti-Cancer Agents in Medicinal Chemistry. Jeliazkova N. Web tools for predictive toxicology model building. Expert Opinion on Drug Metabolism and Toxicology. Ahmadi S. A QSPR study of association constants of macrocycles toward sodium cation. Roy K, Mitra I. Electrotopological state atom E-state index in drug design, QSAR, property prediction and toxicity assessment. Current Computer-Aided Drug Design.

Duplicate citations

QSPR studies of impact sensitivity of nitro energetic compounds using three-dimensional descriptors. J Mol Graph Model. Stanton DT. On the use of the metric r m 2 as an effective tool for validation of QSAR models in computational drug design and predictive toxicology. Mini-Reviews in Medicinal Chemistry. Review of theoretical studies for prediction of neurodegenerative inhibitors. Estimation of flash point and autoignition temperature of organic sulfur chemicals. Energy Conversion and Management. Toward the prediction of FBPase inhibitory activity using chemoinformatic methods.

International Journal of Molecular Sciences. Quantitative structure-property relationship modeling of diverse materials properties.

Organic Synthesis of Some Commercially-Available Heterocyclic Drugs

Chem Rev. Roy K, Kabir H. Chemical Engineering Science. Journal of Mass Spectrometry. Expert Syst Appl. PLS partial least square study for GSK-3 glycogen synthase kinase-3 inhibition by indirubin derivatives. Rev Chim. Development of multiple QSAR models for consensus predictions and unified mechanistic interpretations of the free-radical scavenging activities of chromone derivatives. Journal of Molecular Modeling. J Chemometrics. Combes RD.

In silico methods for toxicity prediction [Internet]; [cited Jul 13]. Available from: www. Computation of upper flash point of chemical compounds using a chemical structure-based model.

QSAR and Molecular Modeling Studies in Heterocyclic Drugs I

Industrial and Engineering Chemistry Research. From QSAR models of drugs to complex networks: State-of-art review and introduction of new markov-spectral moments indices. Current Topics in Medicinal Chemistry. QSAR prediction of HIV inhibition activity of styrylquinoline derivatives by genetic algorithm coupled with multiple linear regressions. QSTR modelling of the acute toxicity of pharmaceuticals to fish.


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Exploring QSARs for inhibitory effect of a set of heterocyclic thrombin inhibitors by multilinear regression refined by artificial neural network and molecular docking simulations. Journal of Enzyme Inhibition and Medicinal Chemistry. Kar S, Roy K. First report on development of quantitative interspecies structure-carcinogenicity relationship models and exploring discriminatory features for rodent carcinogenicity of diverse organic chemicals using OECD guidelines. Topological investingation and modeling of antimalarial activity of chalcone. International Journal of ChemTech Research.

Computer-aided drug design methodologies toward the design of anti-hepatitis C agents. Exploring the structure requirement for PKC?

QSAR and Molecular Modeling Studies in Heterocyclic Drugs II | S.P. Gupta | Springer

Role of ligand-based drug design methodologies toward the discovery of new anti-alzheimer agents: Futures perspectives in fragment-based ligand design. Curr Med Chem. Dave K, Lahiry A. Conotoxins: Review and docking studies to determine potentials of conotoxin as an anticancer drug molecule.

Tarko L, Putz MV. On quantitative structuretoxicity relationships QSTR using high chemical diversity molecules group. Journal of Theoretical and Computational Chemistry. Yu X, Wang X. Prediction of glass transition temperatures of aromatic heterocyclic polymers. International Journal of Materials Research. J Loss Prev Process Ind. Nowaczyk A, Kulig K. QSAR studies on a number of pyrrolidinone antiarrhythmic arylpiperazinyls.

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