Journal of Chemical Information and Computer Sciences

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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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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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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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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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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Generalization of a Targeted Library Design Protocol: Application to 5-HT7Receptor Ligands

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci049822w ◽

2004 ◽

Vol 44 (6) ◽

pp. 2207-2215 ◽

Cited By ~ 6

Author(s):

Erik Nordling ◽

Evert Homan

Keyword(s):

Library Design ◽

Design Protocol ◽

Targeted Library

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Binding of Fatty Acids to β-Cryptogein: Quantitative Structure−Activity Relationships and Design of Selective Protein Mutants

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci049832x ◽

2004 ◽

Vol 44 (6) ◽

pp. 2126-2132 ◽

Cited By ~ 5

Author(s):

Petr Dobeš ◽

Jan Kmuníček ◽

Vladimír Mikeš ◽

Jiří Damborský

Keyword(s):

Fatty Acids ◽

Quantitative Structure ◽

Structure Activity Relationships ◽

Structure Activity ◽

Protein Mutants ◽

Quantitative Structure Activity Relationships

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Journal of Chemical Information and Computer Sciences
Latest Publications

TOTAL DOCUMENTS

H-INDEX

Published By American Chemical Society

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†

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

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

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

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

Generalization of a Targeted Library Design Protocol: Application to 5-HT7Receptor Ligands

Binding of Fatty Acids to β-Cryptogein: Quantitative Structure−Activity Relationships and Design of Selective Protein Mutants

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Journal of Chemical Information and Computer SciencesLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By American Chemical Society

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†

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

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

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

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

Generalization of a Targeted Library Design Protocol: Application to 5-HT7Receptor Ligands

Binding of Fatty Acids to β-Cryptogein: Quantitative Structure−Activity Relationships and Design of Selective Protein Mutants

Journal of Chemical Information and Computer Sciences
Latest Publications