Molecules

Special Issue on Flexible Molecular Descriptors
pp. 988-988(1)
Authors: Eduardo A. Castro; Andrey A. Toropov

Evaluation of Artificial Intelligence Based Models for Chemical Biodegradability Prediction
pp. 989-1003(15)
Authors: Aleksandar Sabljic; James R. Mihelcic; Dragan Gamberger; James R. Baker

Performance of Kier-Hall E-state Descriptors in Quantitative Structure Activity Relationship (QSAR) Studies of Multifunctional Molecules
pp. 1004-1009(6)
Author: Darko Butina

Giving Molecules an Identity. On the Interplay Between QSARs and Partial Order Ranking
pp. 1010-1018(9)
Author: Lars Carlsen

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
pp. 1019-1033(15)
Authors: Eduardo A. Castro; Pablo R. Duchowicz; Andrey A. Toropov; Maykel Pérez González

Application of ‘Inductive’ QSAR Descriptors for Quantification of Antibacterial Activity of Cationic Polypeptides
pp. 1034-1052(19)
Authors: Bojana Jankovic; Artem Cherkasov

Molecular van der Waals Space and Topological Indices from the Distance Matrix
pp. 1053-1078(26)
Authors: Seiman Corina; Dan Dragos; Ciprian Ciubotariu; Tudor Olariu; Vicentiu Vlaia; Mihai Medeleanu; Dan Ciubotariu

Quantitative Structure – Antioxidant Activity Relationships of Flavonoid Compounds
pp. 1079-1088(10)
Authors: Károly Héberger; Judit Jakus; Orsolya Farkas

Atom, Atom-Type, and Total Linear Indices of the “Molecular Pseudograph’s Atom Adjacency Matrix”: Application to QSPR/QSAR Studies of Organic Compounds
pp. 1100-1123(24)
Authors: Eduardo A. Castro; Vicente Romero Zaldivar; Francisco Torrens; Juan Alberto Castillo Garit; Yovani Marrero Ponce

Protein Quadratic Indices of the “Macromolecular Pseudograph’s α-Carbon Atom Adjacency Matrix”. 1. Prediction of Arc Repressor Alanine-mutant’s Stability
pp. 1124-1147(24)
Authors: Francisco Torrens; Vicente Romero Zaldivar; HumbertoGonzález Díaz; Ronal Ramos de Armas; Eduardo A. Castro; Ricardo Medina Marrero; Yovani Marrero Ponce

Self-organizing Neural Networks for Modeling Robust 3D and 4D QSAR: Application to Dihydrofolate Reductase Inhibitors
pp. 1148-1159(12)
Authors: Tomasz Magdziarz; Rafal Gieleciak; Andrzej Bak; Jaroslaw Polanski

Using Variable and Fixed Topological Indices for the Prediction of Reaction Rate Constants of Volatile Unsaturated Hydrocarbons with OH Radicals
pp. 1160-1176(17)
Authors: Alexandru T. Balaban; Milan Randić; Marjan Veber; Matevž Pompe

Variable Connectivity Index as a Tool for Modeling Structure-Property Relationships
pp. 1177-1193(17)
Authors: Subhash C. Basak; Denise Mills; Matevž Pompe; Milan Randić

A QSAR Toxicity Study of a Series of Alkaloids with the Lycoctonine Skeleton
pp. 1194-1207(14)
Authors: Bakhtiyor F. Rasulev; Malakhat A. Turabekova

On Use of the Variable Zagreb vM2 Index in QSPR: Boiling Points of Benzenoid Hydrocarbons
pp. 1208-1221(14)
Authors: Albin Jurić; Nenad Trinajstić; Ante Miličević; Sonja Nikolića

Valence Topological Charge-Transfer Indices for Dipole Moments: Percutaneous Enhancers
pp. 1222-1235(14)
Author: Francisco Torrens