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Book Cover
E-book

Title Advanced methods and applications in chemoinformatics : research progress and new applications / Eduardo A. Castro and A.K. Haghi, editors
Published Hershey, Pa. : IGI Global (701 E. Chocolate Avenue, Hershey, Pennsylvania, 17033, USA), 2011

Copies

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
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
Artificial intelligence techniques
CORAL: QSPR/QSAR
Organometallic substances
Nanotechnology
Genetic algorithm optimization
Modelling enzyme kinetics
Molecular connectivity indices
Molecular electronic structures
QSAR inhibitors of HIV
Similarity measures
Chemoinformatics
Drug design
Bibliography Includes bibliographical references
Notes Title screen (IGI Global, viewed Sept. 23, 2011)
Subject Cheminformatics.
Chemistry -- Data processing.
Chemistry -- Data processing
Cheminformatics
Form Electronic book
Author Castro, E. A. (Eduardo Alberto), 1944-
Haghi, A. K
IGI Global.
ISBN 9781609608613
1609608615