Journal of Chemical Information and Computer Sciences

QSPR Using MOLGEN-QSPR: The Example of Haloalkane Boiling Points

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci049802u ◽

2004 ◽

Vol 44 (6) ◽

pp. 2070-2076 ◽

Cited By ~ 19

Author(s):

Christoph Rücker ◽

Markus Meringer ◽

Adalbert Kerber

Keyword(s):

Boiling Points

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The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening Data

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci049860f ◽

2004 ◽

Vol 44 (6) ◽

pp. 2145-2156 ◽

Cited By ~ 59

Author(s):

G. Harper ◽

G. S. Bravi ◽

S. D. Pickett ◽

J. Hussain ◽

D. V. S. Green

Keyword(s):

Virtual Screening ◽

High Throughput ◽

High Throughput Screening ◽

Data Driven

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EChem++An Object-Oriented Problem Solving Environment for Electrochemistry. 2. The Kinetic Facilities of EccoA Compiler for (Electro-)Chemistry†

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci0497814 ◽

2004 ◽

Vol 44 (6) ◽

pp. 2051-2060 ◽

Cited By ~ 8

Author(s):

Kai Ludwig ◽

Bernd Speiser

Keyword(s):

Problem Solving ◽

Object Oriented ◽

Problem Solving Environment

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A New Statistical Approach to Predicting Aromatic Hydroxylation Sites. Comparison with Model-Based Approaches

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci049834h ◽

2004 ◽

Vol 44 (6) ◽

pp. 1998-2009 ◽

Cited By ~ 24

Author(s):

Yu. Borodina ◽

A. Rudik ◽

D. Filimonov ◽

N. Kharchevnikova ◽

A. Dmitriev ◽

...

Keyword(s):

Statistical Approach ◽

Model Based ◽

Aromatic Hydroxylation

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Constructing Optimum Blood Brain Barrier QSAR Models Using a Combination of 4D-Molecular Similarity Measures and Cluster Analysis

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci0498057 ◽

2004 ◽

Vol 44 (6) ◽

pp. 2083-2098 ◽

Cited By ~ 38

Author(s):

Dahua Pan ◽

Manisha Iyer ◽

Jianzhong Liu ◽

Yi Li ◽

Anton J. Hopfinger

Keyword(s):

Cluster Analysis ◽

Blood Brain Barrier ◽

Molecular Similarity ◽

Similarity Measures ◽

Brain Barrier ◽

Blood Brain ◽

Qsar Models ◽

And Cluster Analysis

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Quantitative Structure−Activity Relationship for Cyclic Imide Derivatives of Protoporphyrinogen Oxidase Inhibitors: A Study of Quantum Chemical Descriptors from Density Functional Theory

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci049793p ◽

2004 ◽

Vol 44 (6) ◽

pp. 2099-2105 ◽

Cited By ~ 44

Author(s):

Jian Wan ◽

Li Zhang ◽

Guangfu Yang ◽

Chang-Guo Zhan

Keyword(s):

Quantum Chemical ◽

Density Functional ◽

Quantitative Structure Activity Relationship ◽

Cyclic Imide ◽

Quantum Chemical Descriptors ◽

Functional Theory ◽

Protoporphyrinogen Oxidase ◽

Structure Activity ◽

Chemical Descriptors ◽

Derivatives Of

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How H-Bonding Affects Aromaticity of the Ring in Variously Substituted Phenol Complexes with Bases. 4. Molecular Geometry as a Source of Chemical Information

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci049817s ◽

2004 ◽

Vol 44 (6) ◽

pp. 2077-2082 ◽

Cited By ~ 19

Author(s):

Tadeusz M. Krygowski ◽

Halina Szatyłowicz ◽

Joanna E. Zachara

Keyword(s):

Molecular Geometry ◽

Chemical Information

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Molecules-in-Molecule Estimation of the Extent of Localization of Kekuléan Substructures in Polycyclic Aromatic Hydrocarbons

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci049894n ◽

2004 ◽

Vol 44 (6) ◽

pp. 1891-1896 ◽

Cited By ~ 6

Author(s):

Tetsuo Morikawa ◽

Susumu Narita ◽

Douglas J. Klein

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

Polycyclic Aromatic

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Semiempirical Quantum Chemical Method and Artificial Neural Networks Applied for λmaxComputation of Some Azo Dyes

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci049941b ◽

2004 ◽

Vol 44 (6) ◽

pp. 2047-2050 ◽

Cited By ~ 14

Author(s):

Guo-Zheng Li ◽

Jie Yang ◽

Hai-Feng Song ◽

Shang-Sheng Yang ◽

Wen-Cong Lu ◽

...

Keyword(s):

Neural Networks ◽

Artificial Neural Networks ◽

Azo Dyes ◽

Quantum Chemical ◽

Chemical Method ◽

Quantum Chemical Method ◽

Artificial Neural

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Expanded Interaction Fingerprint Method for Analyzing Ligand Binding Modes in Docking and Structure-Based Drug Design

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci049870g ◽

2004 ◽

Vol 44 (6) ◽

pp. 1942-1951 ◽

Cited By ~ 50

Author(s):

Matthew D. Kelly ◽

Ricardo L. Mancera

Keyword(s):

Drug Design ◽

Ligand Binding ◽

Binding Modes ◽

Structure Based Drug Design

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Journal of Chemical Information and Computer Sciences
Latest Publications

TOTAL DOCUMENTS

H-INDEX

Published By American Chemical Society

QSPR Using MOLGEN-QSPR: The Example of Haloalkane Boiling Points

The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening Data

EChem++An Object-Oriented Problem Solving Environment for Electrochemistry. 2. The Kinetic Facilities of EccoA Compiler for (Electro-)Chemistry†

A New Statistical Approach to Predicting Aromatic Hydroxylation Sites. Comparison with Model-Based Approaches

Constructing Optimum Blood Brain Barrier QSAR Models Using a Combination of 4D-Molecular Similarity Measures and Cluster Analysis

Quantitative Structure−Activity Relationship for Cyclic Imide Derivatives of Protoporphyrinogen Oxidase Inhibitors: A Study of Quantum Chemical Descriptors from Density Functional Theory

How H-Bonding Affects Aromaticity of the Ring in Variously Substituted Phenol Complexes with Bases. 4. Molecular Geometry as a Source of Chemical Information

Molecules-in-Molecule Estimation of the Extent of Localization of Kekuléan Substructures in Polycyclic Aromatic Hydrocarbons

Semiempirical Quantum Chemical Method and Artificial Neural Networks Applied for λmaxComputation of Some Azo Dyes

Expanded Interaction Fingerprint Method for Analyzing Ligand Binding Modes in Docking and Structure-Based Drug Design

Export Citation Format

Journal of Chemical Information and Computer SciencesLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By American Chemical Society

QSPR Using MOLGEN-QSPR: The Example of Haloalkane Boiling Points

The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening Data

EChem++An Object-Oriented Problem Solving Environment for Electrochemistry. 2. The Kinetic Facilities of EccoA Compiler for (Electro-)Chemistry†

A New Statistical Approach to Predicting Aromatic Hydroxylation Sites. Comparison with Model-Based Approaches

Constructing Optimum Blood Brain Barrier QSAR Models Using a Combination of 4D-Molecular Similarity Measures and Cluster Analysis

Quantitative Structure−Activity Relationship for Cyclic Imide Derivatives of Protoporphyrinogen Oxidase Inhibitors: A Study of Quantum Chemical Descriptors from Density Functional Theory

How H-Bonding Affects Aromaticity of the Ring in Variously Substituted Phenol Complexes with Bases. 4. Molecular Geometry as a Source of Chemical Information

Molecules-in-Molecule Estimation of the Extent of Localization of Kekuléan Substructures in Polycyclic Aromatic Hydrocarbons

Semiempirical Quantum Chemical Method and Artificial Neural Networks Applied for λmaxComputation of Some Azo Dyes

Expanded Interaction Fingerprint Method for Analyzing Ligand Binding Modes in Docking and Structure-Based Drug Design

Journal of Chemical Information and Computer Sciences
Latest Publications