Volume 8, Issue 4

Search all Molecular Diversity articles

December 2004

Special Issue Topological Descriptors in Drug Design and Modeling Studies

Issue Editor:

Kunal Roy

18 articles in this issue

Topological descriptors in drug design and modeling studies
Kunal Roy
Editorial Introduction Pages: 321 - 323
QSPR modeling the aqueous solubility of alcohols by optimization of correlation weights of local graph invariants
P.R. Duchowicz
E.A. Castro
O.M. Nabiev
OriginalPaper Pages: 325 - 330
Structural invariants for the prediction of relative toxicities of polychloro dibenzo-p-dioxins and dibenzofurans
J. M. Luco
J. Gálvez
J. V. de Julián-Ortiz
OriginalPaper Pages: 331 - 342
Comparison of electrotopological-state indices versus atomic charge and superdelocalisability indices in a QSAR study of the receptor binding properties of halogenated estradiol derivatives
Taravat Ghafourian
Mark T.D. Cronin
OriginalPaper Pages: 343 - 355
Quantitative structure-activity relationship studies on some series of calcium channel blockers
S.P. Gupta
Anupriya Veerman
Priyanka Bagaria
OriginalPaper Pages: 357 - 363
Valence topological charge-transfer indices for dipole moments
Francisco Torrens
OriginalPaper Pages: 365 - 370
Counter-propagation artificial neural network as a tool for the independent variable selection: Structure-mutagenicity study on aromatic amines
Aneta Jezierska
Marjan Vračko
Subhash C. Basak
OriginalPaper Pages: 371 - 377
New predictors for several ADME/Tox properties: Aqueous solubility, human oral absorption, and Ames genotoxicity using topological descriptors
Joseph R. Votano
Marc Parham
Lemont B. Kier
OriginalPaper Pages: 379 - 391
On reformulated Zagreb indices
Ante Miličević
Sonja Nikolić
Nenad Trinajstić
OriginalPaper Pages: 393 - 399
QSAR study using topological indices for inhibition of carbonic anhydrase II by sulfanilamides and Schiff bases
Alexandru T. Balaban
Subhash C. Basak
Claudiu T. Supuran
OriginalPaper Pages: 401 - 412
QSAR study on phosphoramidothioate (Ace) toxicities in housefly
Vijay K. Agrawal
Shachi Srivastava
Padmakar V. Khadikar
OriginalPaper Pages: 413 - 419
Impact of different software implementations on the performance of the Maxmin method for diverse subset selection
Michael Schmuker
Alireza Givehchi
Gisbert Schneider
OriginalPaper Pages: 421 - 425
A new efficient synthetic methodology for tetrahydroisoquinoline and tetrahydro-β-carboline derivatives using the Pictet–Spengler reaction
Pietro Campiglia
Isabel Gomez-Monterrey
Paolo Grieco
OriginalPaper Pages: 427 - 430
Synthesis and dynamic NMR study of ketenimines derived from tert-butyl isocyanide, alkyl 2-arylamino-2-oxo-acetates, and dialkyl acetylenedicarboxylates
Issa Yavari
Farough Nasiri
Horieh Djahaniani
OriginalPaper Pages: 431 - 435
Approaches for introducing high molecular diversity in scaffolds: Fast parallel synthesis of highly substituted 1H-quinolin-4-one libraries
Vladimir Kuznetsov
Sofia Gorohovsky
Garry Gellerman
OriginalPaper Pages: 437 - 448
Author Index

Authors Index Pages: 449 - 450
Keyword Index

Other Index Pages: 451 - 453
Volume Contents

Volume Contents Pages: 455 - 457

Volume 8, Issue 4

Topological descriptors in drug design and modeling studies

QSPR modeling the aqueous solubility of alcohols by optimization of correlation weights of local graph invariants

Structural invariants for the prediction of relative toxicities of polychloro dibenzo-p-dioxins and dibenzofurans

Comparison of electrotopological-state indices versus atomic charge and superdelocalisability indices in a QSAR study of the receptor binding properties of halogenated estradiol derivatives

Quantitative structure-activity relationship studies on some series of calcium channel blockers

Valence topological charge-transfer indices for dipole moments

Counter-propagation artificial neural network as a tool for the independent variable selection: Structure-mutagenicity study on aromatic amines

New predictors for several ADME/Tox properties: Aqueous solubility, human oral absorption, and Ames genotoxicity using topological descriptors

On reformulated Zagreb indices

QSAR study using topological indices for inhibition of carbonic anhydrase II by sulfanilamides and Schiff bases

QSAR study on phosphoramidothioate (Ace) toxicities in housefly

Impact of different software implementations on the performance of the Maxmin method for diverse subset selection

A new efficient synthetic methodology for tetrahydroisoquinoline and tetrahydro-β-carboline derivatives using the Pictet–Spengler reaction

Synthesis and dynamic NMR study of ketenimines derived from tert-butyl isocyanide, alkyl 2-arylamino-2-oxo-acetates, and dialkyl acetylenedicarboxylates

Approaches for introducing high molecular diversity in scaffolds: Fast parallel synthesis of highly substituted 1H-quinolin-4-one libraries

Author Index

Keyword Index

Volume Contents

Navigation