Description |
1 online resource (online resource (411 pages)) : illustrations, digital files |
Contents |
1. Modeling ecotoxicity as applied to some selected aromatic compounds: a conceptual DFT based quantitative-structure-toxicity-relationship (QSTR) analysis / Santanab Giri [and others] -- 2. Structural classification of complex molecules by artificial intelligence techniques / Francisco Torrens and Gloria Castellano -- 3. Nanoparticles: towards predicting their toxicity and physico-chemical properties / Bakhtiyor Rasulev, Danuta Leszczynska and Jerzy Leszczynski -- 4. Active learning and mapping: a survey and conception of a new stochastic methodology for high throughput materials discovery / Laurent A. Baumes -- 5. Molecular similarity: combining neural networks and Knn methods / Abdelmalek Amine, Zakaria Elberrichi, Michel Simonet and Ali Rahmouni -- 6. A QSAR/QSPR study with graph-theoretical indices based on a new type of vertex degree / Lionello Pogliani -- 7. Logistic vs. W-Lambert information in modeling enzyme kinetics at quantum level / Mihai V. Putz and Ana-Maria Putz -- 8. Advances in relevant descriptor selection / Željko Debeljak and Marica Medic-Šaric -- 9. Analytical solution of cubic autocatalytic reaction-diffusion equations: homotopy pertuburation approach / D. Shanthi and L. Rajendran -- 10. On applications of macromolecular QSAR theory / Pablo R. Duchowicz and Eduardo A. Castro -- 11. Virtual screening: an emergent, key methodology for drug development in an emergent continent. a bridge towards patentability / Alan Talevi, Eduardo A. Castro and Luis E. Bruno-Blanch |
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12. Synthesis, properties, and applications of special substrates coated by titanium dioxide nanostructured thin films via Sol-Gel process / Hamid Dadvar, Farhad E. Ghodsi and Saeed Dadvar -- 13. Electrostatic potential at nuclei: an accurate reactivity descriptor for organic compounds / Sonia Ilieva and Boris Galabov -- 14. An epistemological analysis of QSPR/QSAR models / Jordi Vallverdú -- 15. Computational techniques in binding affinity prediction of drugs / Kshatresh Dutta Dubey and Rajendra Prasad Ojha -- 16. Symbolic equation for the instantaneous amount of substance in linear compartmental systems: software furnishing the coefficients involved in it / J.M. Villalba [and others] -- 17. On Extended Topochemical Atom (ETA) indices for QSPR studies / Kunal Roy and Rudra Narayan Das |
Summary |
"This book provides innovative coverage on the growth of educational, scientific, and industrial research activities among chemists and chemical engineers and provides a medium for mutual communication between international academia and the industry"--Provided by publisher |
Analysis |
Classification of complex molecules |
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Artificial intelligence techniques |
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CORAL: QSPR/QSAR |
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Organometallic substances |
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Nanotechnology |
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Genetic algorithm optimization |
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Modelling enzyme kinetics |
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Molecular connectivity indices |
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Molecular electronic structures |
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QSAR inhibitors of HIV |
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Similarity measures |
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Chemoinformatics |
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Drug design |
Bibliography |
Includes bibliographical references |
Notes |
Title screen (IGI Global, viewed Sept. 23, 2011) |
Subject |
Cheminformatics.
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Chemistry -- Data processing.
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Chemistry -- Data processing
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Cheminformatics
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Form |
Electronic book
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Author |
Castro, E. A. (Eduardo Alberto), 1944-
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Haghi, A. K
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IGI Global.
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ISBN |
9781609608613 |
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1609608615 |
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