Volume 41; Issue 1

Main
Journal of Chemical Information and Modeling
Volume 41; Issue 1

Journal of Chemical Information and Modeling

Volume 41; Issue 1

1

Novel Chirality Descriptors Derived from Molecular Topology

Golbraikh, A., Bonchev, D., Tropsha, A.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 120 KB

english, 2001

2

Formal Analysis of Effective Core Potential Methods

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 64 KB

english, 2001

3

Use of 13C NMR Spectrometric Data To Produce a Predictive Model of Estrogen Receptor Binding Activity

Beger, R.D., Freeman, J.P., Lay, J.O., Wilkes, J.G., Miller, D.W.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 103 KB

english, 2001

4

Algorithm for Naming Molecular Equivalence Classes Represented by Labeled Pseudographs

Xu, Y., Johnson, M.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 81 KB

english, 2001

5

QSAR Models Using a Large Diverse Set of Estrogens

Shi, L.M., Fang, H., Tong, W., Wu, J., Perkins, R., Blair, R.M., Branham, W.S., Dial, S.L., Moland, C.L., Sheehan, D.M.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 157 KB

english, 2001

6

Combined Pseudopotential and Density Functional Study of Bis-η6-benzene d and f Element Complexes

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 40 KB

english, 2001

7

CheD: Chemical Database Compilation Tool, Internet Server, and Client for SQL Servers

Trepalin, S.V., Yarkov, A.V.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 229 KB

english, 2001

8

A Constant Time Algorithm for Estimating the Diversity of Large Chemical Libraries

Agrafiotis, D.K.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 201 KB

english, 2001

9

Spectral Moments of Phenylenes

Markovic, S., Markovic, Z., McCrindle, R.I.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 107 KB

english, 2001

10

Determining the Number of Resonance Structures in Concealed Non-Kekuléan Benzenoid Hydrocarbons

Dias, J.R., Cash, G.C.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 81 KB

english, 2001

11

Computational Modeling of a Binding Conformation of the Intermediate L-Histidinal to Histidinol Dehydrogenase

Gohda, K., Ohta, D., Iwasaki, G., Ertl, P., Jacob, O.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 134 KB

english, 2001

12

Applications of Effective Core Potentials and Density Functional Theory to the Spin States of Iron Porphyrin

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 159 KB

english, 2001

13

DFT/ECP Study of C-H Activation by (PCP)Ir and (PCP)Ir(H)2 (PCP = η3-1,3-C6H3(CH2PR2)2). Enthalpies and Free Energies of Associative and Dissociative Pathways

Krogh-Jespersen, K., Czerw, M., Kanzelberger, M., Goldman, A.S.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 93 KB

english, 2001

14

A QSPR Study of the 31P NMR Chemical Shifts of Phosphines

Bosque, R., Sales, J.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 90 KB

english, 2001

15

Spiral Codes and Goldberg Representations of Icosahedral Fullerenes and Octahedral Analogues

Fowler, P.W., Rogers, K.M.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 56 KB

english, 2001

16

High-Throughput Prediction of Blood-Brain Partitioning: A Thermodynamic Approach

Keseru, G.M., Molnar, L.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 121 KB

english, 2001

17

Modeling Intermolecular Effects on Nonlinear Optical Properties of Transition-Metal Complexes. An Effective Core Potential Study

Cundari, T.R., Kurtz, H.A., Zhou, T.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 63 KB

english, 2001

18

Recent Progress in Atomic and Chemical Group Effective Potentials

Maron, L., Teichteil, C., Poteau, R., Alary, F.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 56 KB

english, 2001

19

Ties in Proximity and Clustering Compounds

MacCuish, J., Nicolaou, C., MacCuish, N.E.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 164 KB

english, 2001

20

Benchmarking of Model Core Potentials: Application to the Halogen Complexes of Group 4 Metals

Decker, S.A., Klobukowski, M.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 53 KB

english, 2001

21

Ab Initio Structure of the Active Site of Phosphotriesterase

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 534 KB

english, 2001

22

Solving Incomplete Inorganic Chemical Systems through a Fuzzy Knowledge Frame

Luque Ruiz, I., MartinezPedrajas, C., Gomez-Nieto, M.A.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 305 KB

english, 2001

23

Relativistic Pseudopotentional Incorporating Core/Valence Polarization and Nonlocal Effects

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 106 KB

english, 2001

24

Results of a New Classification Algorithm Combining K Nearest Neighbors and Recursive Partitioning

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 75 KB

english, 2001

25

Analysis of the Internal Representations Developed by Neural Networks for Structures Applied to Quantitative Structure-Activity Relationship Studies of Benzodiazepines

Micheli, A., Sperduti, A., Starita, A., Bianucci, A.M.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 218 KB

english, 2001

26

Nodeless Valence (Pseudo)spinors

Ermler, W.C., Marino, M.M.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 49 KB

english, 2001

27

A Novel Method for Building Regression Tree Models for QSAR Based on Artificial Ant Colony Systems

Izrailev, S., Agrafiotis, D.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 62 KB

english, 2001

28

A Computational Study of the Effectiveness of the Frontier Molecular Orbital Formalism in Predicting Conformational Isomerism in (p-RC6H4NC)2W(dppe)2

Wagner, N.L., Kloss, J.M., Murphy, K.L., Bennett, D.W., Dixon, D.A.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 218 KB

english, 2001