- 2001
- Dimitris K. Agrafiotis
:
A Constant Time Algorithm for Estimating the Diversity of Large Chemical Libraries. J. Chem. Inf. Comput. Sci. 41(1): 159-167 (2001) - Dimitris K. Agrafiotis, Dmitrii N. Rassokhin:
Design and Prioritization of Plates for High-Throughput Screening. J. Chem. Inf. Comput. Sci. 41(3): 798-805 (2001) - João Aires-de-Sousa, Johann Gasteiger:
New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions. J. Chem. Inf. Comput. Sci. 41(2): 369-375 (2001) - Benjamin C. P. Allen, Guy H. Grant, W. Graham Richards:
Similarity Calculations Using Two-Dimensional Molecular Representations. J. Chem. Inf. Comput. Sci. 41(2): 330-337 (2001) - Lluís Amat, Emili Besalú, Ramon Carbó-Dorca, Robert Ponec:
Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures. J. Chem. Inf. Comput. Sci. 41(4): 978-991 (2001) - Roberto Aringhieri, Pierre Hansen, Federico Malucelli:
A Linear Algorithm for the Hyper-Wiener Index of Chemical Trees. J. Chem. Inf. Comput. Sci. 41(4): 958-963 (2001) - Steven M. Bachrach:
The Journals Crisis: Redirecting the Blame. J. Chem. Inf. Comput. Sci. 41(2): 264-268 (2001) - Martin Badertscher, Kaspar Bischofberger, Morton E. Munk, Ernö Pretsch:
A Novel Formalism To Characterize the Degree of Unsaturation of Organic Molecules. J. Chem. Inf. Comput. Sci. 41(4): 889-893 (2001) - Jürgen Bajorath:
Selected Concepts and Investigations in Compound Classification, Molecular Descriptor Analysis, and Virtual Screening. J. Chem. Inf. Comput. Sci. 41(2): 233-245 (2001) - Gregory A. Bakken, Peter C. Jurs:
QSARs for 6-Azasteroids as Inhibitors of Human Type 1 5-Reductase: Prediction of Binding Affinity and Selectivity Relative to 3-BHSD. J. Chem. Inf. Comput. Sci. 41(5): 1255-1265 (2001) - Imre Bálint, Gergely Dezso, Iván Gyémánt:
Construction of a Perfectly N-Representable Two-Electron Density Matrix Carrying Full Information on an Interacting System. J. Chem. Inf. Comput. Sci. 41(3): 806-810 (2001) - René Barone, Michel Chanon:
A New and Simple Approach to Chemical Complexity. Application to the Synthesis of Natural Products. J. Chem. Inf. Comput. Sci. 41(2): 269-272 (2001) - Subhash C. Basak, Denise R. Mills:
Quantitative Structure-Property Relationships (QSPRs) for the Estimation of Vapor Pressure: A Hierarchical Approach Using Mathematical Structural Descriptors. J. Chem. Inf. Comput. Sci. 41(3): 692-701 (2001) - Subhash C. Basak, Denise R. Mills, Alexandru T. Balaban, Brian D. Gute:
Prediction of Mutagenicity of Aromatic and Heteroaromatic Amines from Structure: A Hierarchical QSAR Approach. J. Chem. Inf. Comput. Sci. 41(3): 671-678 (2001) - Subhash C. Basak, George W. A. Milne, Milan Randic, Dilip K. Sinha:
Second Indo-U.S. Workshop on Mathematical Chemistry May 30-June 3, 2000 Duluth, Minnesota. J. Chem. Inf. Comput. Sci. 41(3): 479-479 (2001) - Richard D. Beger, Dan A. Buzatu, Jon G. Wilkes, Jackson O. Lay Jr.:
13C NMR Quantitative Spectrometric Data-Activity Relationship (QSDAR) Models of Steroids Binding the Aromatase Enzyme. J. Chem. Inf. Comput. Sci. 41(5): 1360-1366 (2001) - Richard D. Beger, James P. Freeman, Jackson O. Lay Jr., Jon G. Wilkes, Dwight W. Miller:
Use of 13C NMR Spectrometric Data To Produce a Predictive Model of Estrogen Receptor Binding Activity. J. Chem. Inf. Comput. Sci. 41(2): 219-224 (2001) - Richard D. Beger, Jon G. Wilkes:
Models of Polychlorinated Dibenzodioxins, Dibenzofurans, and Biphenyls Binding Affinity to the Aryl Hydrocarbon Receptor Developed Using 13C NMR Data. J. Chem. Inf. Comput. Sci. 41(5): 1322-1329 (2001) - Romualdo Benigni, Alessandro Giuliani, Laura Passerini:
Infrared Spectra as Chemical Descriptors for QSAR Models. J. Chem. Inf. Comput. Sci. 41(3): 727-730 (2001) - Peter Bladon:
A Simple Method for Aligning Many Protein Sequences. J. Chem. Inf. Comput. Sci. 41(2): 278-280 (2001) - Danail Bonchev:
The Overall Wiener Index-A New Tool for Characterization of Molecular Topology. J. Chem. Inf. Comput. Sci. 41(3): 582-592 (2001) - Danail Bonchev, Eric Markel, Armen Dekmezian:
Topological Analysis of Long-Chain Branching Patterns in Polyolefins. J. Chem. Inf. Comput. Sci. 41(5): 1274-1285 (2001) - Ramón Bosque, Joaquim Sales:
A QSPR Study of the 31P NMR Chemical Shifts of Phosphines. J. Chem. Inf. Comput. Sci. 41(2): 225-232 (2001) - Mary P. Bradley, Chris L. Waller:
Polarizability Fields for Use in Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR). J. Chem. Inf. Comput. Sci. 41(5): 1301-1307 (2001) - Rainer Brüggemann, Efraim Halfon, Gerhard Welzl, Kristina Voigt, Christian E. W. Steinberg:
Applying the Concept of Partially Ordered Sets on the Ranking of Near-Shore Sediments by a Battery of Tests. J. Chem. Inf. Comput. Sci. 41(4): 918-925 (2001) - Pierre Bruneau:
Search for Predictive Generic Model of Aqueous Solubility Using Bayesian Neural Nets. J. Chem. Inf. Comput. Sci. 41(6): 1605-1616 (2001) - Robert E. Buntrock:
Chemical Registries-in the Fourth Decade of Service. J. Chem. Inf. Comput. Sci. 41(2): 259-263 (2001) - Frank R. Burden:
Quantitative Structure-Activity Relationship Studies Using Gaussian Processes. J. Chem. Inf. Comput. Sci. 41(3): 830-835 (2001) - Ronan Bureau, Cyril Daveu, Isabelle Baglin, Jana Sopkova-de Oliveira Santos, Jean-Charles Lancelot, Sylvain Rault:
Association of Two 3D QSAR Analyses. Application to the Study of Partial Agonist Serotonin-3 Ligands. J. Chem. Inf. Comput. Sci. 41(3): 815-823 (2001) - Lucia Calucci, Marco Geppi:
CAGE: Software for a Critical Analysis of 2H Spin-Lattice Relaxation in Liquid Crystals. J. Chem. Inf. Comput. Sci. 41(4): 1006-1014 (2001)
