Advanced methods and applications in chemoinformatics research progress and new applications /

• Corporate Author: IGI Global.
• Other Authors: Castro, E. A. 1944-, Haghi, A. K.
• Format: Electronic
• Language: English
• Published: Hershey, Pa. : IGI Global (701 E. Chocolate Avenue, Hershey, Pennsylvania, 17033, USA), 2011.
• Subjects: Cheminformatics.; 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
• Online Access: Chapter PDFs via platform:

"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.

Table of Contents:

• 1. Modeling ecotoxicity as applied to some selected aromatic compounds: a conceptual DFT based quantitative-structure-toxicity-relationship (QSTR) analysis / Santanab Giri ... [et al.]
• 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 ... [et al.]
• 17. On Extended Topochemical Atom (ETA) indices for QSPR studies / Kunal Roy and Rudra Narayan Das.