Molecules | December 2004 - Browse Articles

Molecules, Volume 9, Issue 12 (December 2004), Pages 988-1235

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p. 988

Andrey A. Toropov and Eduardo A. Castro Editorial: Special Issue on Flexible Molecular Descriptors Molecules 2004, 9(12), 988; doi:10.3390/91200988 Received: 1 November 2004 / Accepted: 2 November 2004 / Published: 31 December 2004 Show/Hide Abstract | Download PDF Full-text (96 KB)

p. 989-1003

James R. Baker, Dragan Gamberger, James R. Mihelcic and Aleksandar Sabljic Review: Evaluation of Artificial Intelligence Based Models for Chemical Biodegradability Prediction Molecules 2004, 9(12), 989-1003; doi:10.3390/91200989 Received: 26 October 2004 / Accepted: 12 December 2004 / Published: 31 December 2004 Show/Hide Abstract | Download PDF Full-text (198 KB)

p. 1004-1009

Darko Butina Article: Performance of Kier-Hall E-state Descriptors in Quantitative Structure Activity Relationship (QSAR) Studies of Multifunctional Molecules Molecules 2004, 9(12), 1004-1009; doi:10.3390/91201004 Received: 2 June 2004 / Accepted: 15 July 2004 / Published: 31 December 2004 Show/Hide Abstract | Download PDF Full-text (156 KB)

p. 1010-1018

Lars Carlsen Article: Giving Molecules an Identity. On the Interplay Between QSARs and Partial Order Ranking Molecules 2004, 9(12), 1010-1018; doi:10.3390/91201010 Received: 2 June 2004 / Accepted: 30 June 2004 / Published: 31 December 2004 Show/Hide Abstract | Download PDF Full-text (207 KB)

p. 1019-1033

Maykel P. González, Andrey A. Toropov, Pablo R. Duchowicz and Eduardo A. Castro Article: QSPR Calculation of Normal Boiling Points of Organic Molecules Based on the Use of Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals Molecules 2004, 9(12), 1019-1033; doi:10.3390/91201019 Received: 8 July 2004 / Accepted: 4 August 2004 / Published: 31 December 2004 Show/Hide Abstract | Download PDF Full-text (237 KB)

p. 1034-1052

Artem Cherkasov and Bojana Jankovic Article: Application of ‘Inductive’ QSAR Descriptors for Quantification of Antibacterial Activity of Cationic Polypeptides Molecules 2004, 9(12), 1034-1052; doi:10.3390/91201034 Received: 25 May 2004 / Accepted: 14 June 2004 / Published: 31 December 2004 Show/Hide Abstract | Download PDF Full-text (535 KB)

p. 1053-1078

Dan Ciubotariu, Mihai Medeleanu, Vicentiu Vlaia, Tudor Olariu, Ciprian Ciubotariu, Dan Dragos and Seiman Corina Article: Molecular van der Waals Space and Topological Indices from the Distance Matrix Molecules 2004, 9(12), 1053-1078; doi:10.3390/91201053 Received: 1 June 2004 / Accepted: 7 October 2004 / Published: 31 December 2004 Show/Hide Abstract | Download PDF Full-text (324 KB)

p. 1079-1088

Orsolya Farkas, Judit Jakus and Károly Héberger Article: Quantitative Structure – Antioxidant Activity Relationships of Flavonoid Compounds Molecules 2004, 9(12), 1079-1088; doi:10.3390/91201079 Received: 28 May 2004; in revised form: 18 June 2004 / Accepted: 21 June 2004 / Published: 31 December 2004 Show/Hide Abstract | Download PDF Full-text (173 KB)

p. 1089-1099

Xiao-Ling Peng, Kai-Tai Fang, Qian-Nan Hu and Yi-Zeng Liang Article: Impersonality of the Connectivity Index and Recomposition of Topological Indices According to Different Properties Molecules 2004, 9(12), 1089-1099; doi:10.3390/91201089 Received: 2 June 2004; in revised form: 7 December 2004 / Accepted: 8 December 2004 / Published: 31 December 2004 Show/Hide Abstract | Download PDF Full-text (224 KB)

p. 1100-1123

Yovani M. Ponce, Juan A.C. Garit, Francisco Torrens, Vicente R. Zaldivar and Eduardo A. Castro Article: Atom, Atom-Type, and Total Linear Indices of the “Molecular Pseudograph’s Atom Adjacency Matrix”: Application to QSPR/QSAR Studies of Organic Compounds Molecules 2004, 9(12), 1100-1123; doi:10.3390/91201100 Received: 4 May 2004 / Accepted: 13 October 2004 / Published: 31 December 2004 Show/Hide Abstract | Download PDF Full-text (351 KB)

p. 1124-1147

Yovani M. Ponce, Ricardo M. Marrero, Eduardo A. Castro, Ronal Ramos de Armas, Humberto González Díaz, Vicente R. Zaldivar and Francisco Torrens Article: Protein Quadratic Indices of the “Macromolecular Pseudograph’s α-Carbon Atom Adjacency Matrix”. 1. Prediction of Arc Repressor Alanine-mutant’s Stability Molecules 2004, 9(12), 1124-1147; doi:10.3390/91201124 Received: 2 June 2004; in revised form: 12 December 2004 / Accepted: 13 December 2004 / Published: 31 December 2004 Show/Hide Abstract | Download PDF Full-text (338 KB)

p. 1148-1159

Jaroslaw Polanski, Andrzej Bak, Rafal Gieleciak and Tomasz Magdziarz Article: Self-organizing Neural Networks for Modeling Robust 3D and 4D QSAR: Application to Dihydrofolate Reductase Inhibitors Molecules 2004, 9(12), 1148-1159; doi:10.3390/91201148 Received: 31 May 2004 / Accepted: 21 October 2004 / Published: 31 December 2004 Show/Hide Abstract | Download PDF Full-text (313 KB)

p. 1160-1176

Matevž Pompe, Marjan Veber, Milan Randić and Alexandru T. Balaban Article: Using Variable and Fixed Topological Indices for the Prediction of Reaction Rate Constants of Volatile Unsaturated Hydrocarbons with OH Radicals Molecules 2004, 9(12), 1160-1176; doi:10.3390/91201160 Received: 5 August 2004; in revised form: 1 December 2004 / Accepted: 1 December 2004 / Published: 31 December 2004 Show/Hide Abstract | Download PDF Full-text (280 KB)

p. 1177-1193

Milan Randić, Matevž Pompe, Denise Mills and Subhash C. Basak Article: Variable Connectivity Index as a Tool for Modeling Structure-Property Relationships Molecules 2004, 9(12), 1177-1193; doi:10.3390/91201177 Received: 2 July 2004 / Accepted: 14 October 2004 / Published: 31 December 2004 Show/Hide Abstract | Download PDF Full-text (245 KB)

p. 1194-1207

Malakhat A. Turabekova and Bakhtiyor F. Rasulev Article: A QSAR Toxicity Study of a Series of Alkaloids with the Lycoctonine Skeleton Molecules 2004, 9(12), 1194-1207; doi:10.3390/91201194 Received: 26 April 2004 / Accepted: 10 August 2004 / Published: 31 December 2004 Show/Hide Abstract | Download PDF Full-text (243 KB)

p. 1208-1221

Sonja Nikolića, Ante Miličević, Nenad Trinajstić and Albin Jurić Article: On Use of the Variable Zagreb vM2 Index in QSPR: Boiling Points of Benzenoid Hydrocarbons Molecules 2004, 9(12), 1208-1221; doi:10.3390/91201208 Received: 2 June 2004; in revised form: 23 August 2004 / Accepted: 25 August 2004 / Published: 31 December 2004 Show/Hide Abstract | Download PDF Full-text (228 KB)

p. 1222-1235

Francisco Torrens Article: Valence Topological Charge-Transfer Indices for Dipole Moments: Percutaneous Enhancers Molecules 2004, 9(12), 1222-1235; doi:10.3390/91201222 Received: 2 June 2004 / Accepted: 18 June 2004 / Published: 31 December 2004 Show/Hide Abstract | Download PDF Full-text (207 KB)

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Molecules EISSN 1420-3049 Published by MDPI Publishing, Basel, Switzerland RSS E-Mail Table of Contents Alert