Qspr/Qsar Studies by Milecular Descriptors

by Diudea, Mircea V.

• ISBN13: 9781560728597
• ISBN10: 1560728590
• Edition: 1st
• Format: Hardcover
• Copyright: 2000-10-01
• Publisher: NOVA SCIENCE PUBLISHERS INC

Table of Contents

A Personal View About Topological Indices for QSAR / QSPR	1	(30)
Alexandru T. Balaban
A Personal Introductory Note	1	(2)
Local Vertex Invariants and Topological Indices: Brief Overview	3	(2)
First-Generation Topological Indices	5	(2)
Second-Generation Topological Indices	7	(4)
Third-Generation Topological Indices	11	(1)
Fourth-Generation Topological Indices	12	(1)
Topological Indices: Intercorrelations and Physical Meaning	13	(1)
Topological Indices in QSPR Studies	13	(2)
Topological Indices in Biological and Environmental QSAR Studies	15	(1)
A Case Study of a Recent QSAR for Immunosuppressive Peptides	15	(1)
The Future of Topological Indices: A Personal Opinion	16	(1)
References	17	(14)
Wiener-Type Graph Invariants	31	(8)
Istvan Lukovits
Introduction	31	(2)
Wiener-Type Indices	33	(2)
On The Numerical Values of Wiener-Type Invariants	35	(1)
Structure-Property Relationships	36	(1)
References	36	(3)
On Calculation of Molecular Descriptors Based on Various Graphical Bond Orders	39	(24)
Dejan Plavsic
Ante Graovac
Introduction	39	(1)
Molecular Descriptors X'/X	40	(1)
Definitions	41	(1)
Explicit Formulae for Calculation of Molecular Descriptors X'/X	42	(17)
Concluding Remarks	59	(1)
Acknowledgments	59	(1)
References	59	(4)
Modeling the Solubility of Aliphatic Alcohols in Water. Graph Connectivity Indices Versus Line Graph Connectivity Indices	63	(20)
Sonja Nikolic
Nenad Trinajstic
Dragan Amic
Drago Beslo
Subhash C. Basak
Introduction	63	(3)
Modified Valence Vertex- and Edge-Connectivity Indices	66	(5)
Comparison between the Structure-Solubility Models	71	(6)
Concluding Remarks	77	(1)
Acknowledgements	78	(1)
References	78	(5)
QSPR/QSAR by Graph Theoretical Descriptors beyond the Frontiers	83	(26)
Ernesto Estrada
Enrique Molina
Introduction	83	(1)
On the Nature of Chemical Interactions	84	(1)
Topological, Topographic and Quantum Chemical Descriptors	85	(3)
The Modest/Toss-Mode Computer Systems	88	(2)
Applications to QSPR/QSAR Studies	90	(12)
Conclusions and Future Outlook	102	(1)
Acknowledgement	103	(1)
References	104	(5)
The Concept of Graph Mass in Molecular Graph Theory. A Case in Data Reduction Analysis	109	(38)
Lionello Pogliani
Introduction	109	(2)
Method	111	(2)
Results and Discussion	113	(29)
Conclusion	142	(1)
Acknowledgements	143	(1)
References	143	(4)
Eigenvalues as Molecular Descriptors	147	(66)
Milan Randic
Marjan Vracko
Marjana Novic
Introduction	147	(2)
Adjacency Matrix and its Eigenvalues	149	(6)
The Early Branching Index	155	(2)
Graph Matrices	157	(6)
Path Matrices - Branching Revisited	163	(6)
D/D Matrices	169	(3)
On the Interpetation of Molecular Descriptors	172	(3)
Leading Eigenvalue of D/D Matrices - Folding	175	(6)
Characterization of Folded Proteins	181	(2)
The Leading Eigenvalue of Line Adjacency Matrix - Flexibility	183	(5)
On Characterization of DNA	188	(4)
Eigenvalues - All	192	(6)
Eigenvalue Sums	198	(5)
References	203	(10)
New Neural Networks for Structure-Property Models	213	(20)
Ovidiu Ivanciuc
Introduction	213	(2)
The Baskin, Palyulin, Zefirov Neural Device	215	(6)
ChemNet	221	(3)
MolNet	224	(5)
Conclusions	229	(1)
References	230	(3)
3D QSAR Models	233	(48)
Ovidiu Ivanciuc
Introduction	233	(2)
Mass Distribution Descriptors	235	(1)
Geometric Descriptors from Information Theory Operators	236	(6)
Topological Electronic Index	242	(1)
Charged Partial Surface Area Descriptors	242	(5)
TLSER -Theoretical Linear Solvation Energy Relationship	247	(1)
Quantum Substituent Parameters	248	(1)
Frontier Indices for Groups of Atoms	249	(1)
GIPF - General Interaction Properties Function	249	(2)
CoMFA - Comparative Molecular Field Analysis	251	(2)
SOMFA - Self Organizing Molecular Field Analysis	253	(1)
RSM - Receptor Surface Model	254	(5)
MOLREF - Molecular Reference	259	(1)
Molecular Similarity Indices	260	(2)
MIMIC	262	(3)
Supermolecule Similarity Descriptors	265	(2)
MLP - Molecular Lipophilic Potential	267	(2)
HINT - Hydropathic Interactions	269	(1)
Molecular Surface Lipophilicity	270	(1)
HMLP - Heuristic Molecular Lipophilicity Potential	271	(1)
Conclusions	272	(1)
References	273	(8)
Van der Waals Molecular Descriptors. Minimal Steric Difference	281	(82)
Dan Ciubotariu
Valentin Gogonea
Mihai Medeleanu
Introduction	281	(5)
The Nature of Steric Effects	286	(3)
Requirements for a Steric Parameter in Correlation Analysis	289	(2)
Taft Parameter and Statistical Analysis of such Types of Steric Descriptors	291	(9)
Van der Waals Molecular Parameters	300	(16)
Prediction of Octanol/Water Partition Coefficients from First Principles	316	(3)
Molecular Descriptors Obtained by Overlapping Methods	319	(36)
Acknowledgements	355	(1)
References	355	(8)
TI-MTD Model. Applications in Molecular Design	363	(26)
Ovidiu M. Minailiuc
Mircea V. Diudea
Introduction	363	(1)
TI - MTD Model	364	(2)
Line Graphs	366	(4)
Hypermolecule: Alignment Rule	370	(2)
Parametrization of TI-MTD	372	(4)
Applications of TI-MTD Model in QSAR and Molecular Design	376	(9)
Conclusions	385	(1)
References	385	(4)
ComPharm -Automated Comparative Analysis of Pharmacophoric Patterns and Derived QSAR Approaches, Novel Tools In High-Throughput Drug Discovery. A Proof-Of-Concept Study Applied to Farnesyl Protein Transferase Inhibitor Design	389	(46)
Dragos Horvath
A General Introduction to the CoMFA Methodology	389	(4)
Methods	393	(16)
Results & Discussions	409	(19)
Conclusions	428	(1)
References	429	(6)
Index	435