Dimitris K. Agrafiotis

J. Chem. Inf. Model., 2009

Enhanced SAR Maps: Expanding the Data Rendering Capabilities of a Popular Medicinal Chemistry Tool.

[BibT_eX]

[DOI]

Jeremy Kolpak

Peter J. Connolly

J. Chem. Inf. Model., 2009

Conformational Analysis of Macrocycles: Finding What Common Search Methods Miss.

[BibT_eX]

[DOI]

Pascal Bonnet

Eric J. Martin

J. Chem. Inf. Model., 2009

2008

A self-organizing algorithm for molecular alignment and pharmacophore development.

[BibT_eX]

[DOI]

Deepak Bandyopadhyay

J. Comput. Chem., 2008

2007

Recursive Distance Partitioning Algorithm for Common Pharmacophore Identification.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2007

Conformational Sampling of Bioactive Molecules: A Comparative Study.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2007

Radial Clustergrams: Visualizing the Aggregate Properties of Hierarchical Clusters.

[BibT_eX]

[DOI]

Deepak Bandyopadhyay

Michael Farnum

J. Chem. Inf. Model., 2007

Advanced Biological and Chemical Discovery (ABCD): Centralizing Discovery Knowledge in an Inherently Decentralized World.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2007

Self-organizing superimposition algorithm for conformational sampling.

[BibT_eX]

[DOI]

J. Comput. Chem., 2007

2006

A Cluster-Based Strategy for Assessing the Overlap between Large Chemical Libraries and Its Application to a Recent Acquisition.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2006

A distance geometry heuristic for expanding the range of geometries sampled during conformational search.

[BibT_eX]

[DOI]

Sergei Izrailev

J. Comput. Chem., 2006

2005

A Comparison of Particle Swarms Techniques for the Development of Quantitative Structure-Activity Relationship Models for Drug Design.

[BibT_eX]

[DOI]

Walter Cedeño

Proceedings of the Fourth International IEEE Computer Society Computational Systems Bioinformatics Conference Workshops & Poster Abstracts, 2005

2003

Conformational Sampling by Self-Organization.

[BibT_eX]

[DOI]

Sergei Izrailev

J. Chem. Inf. Comput. Sci., 2003

Nearest Neighbor Search in General Metric Spaces Using a Tree Data Structure with a Simple Heuristic.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 2003

A Geodesic Framework for Analyzing Molecular Similarities.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 2003

Stochastic proximity embedding.

[BibT_eX]

[DOI]

J. Comput. Chem., 2003

Using particle swarms for the development of QSAR models based on K-nearest neighbor and kernel regression.

[BibT_eX]

[DOI]

Walter Cedeño

J. Comput. Aided Mol. Des., 2003

2002

A self-organizing principle for learning nonlinear manifolds.

[BibT_eX]

[DOI]

Proc. Natl. Acad. Sci. USA, 2002

A Fractal Approach for Selecting an Appropriate Bin Size for Cell-Based Diversity Estimation.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 2002

On the Use of Neural Network Ensembles in QSAR and QSPR.

[BibT_eX]

[DOI]

Walter Cedeño

J. Chem. Inf. Comput. Sci., 2002

2001

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

[BibT_eX]

[DOI]

Sergei Izrailev

J. Chem. Inf. Comput. Sci., 2001

Design and Prioritization of Plates for High-Throughput Screening.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 2001

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

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 2001

Nonlinear mapping of massive data sets by fuzzy clustering and neural networks.

[BibT_eX]

[DOI]

J. Comput. Chem., 2001

Multidimensional scaling and visualization of large molecular similarity tables.

[BibT_eX]

[DOI]

J. Comput. Chem., 2001

Multidimensional scaling of combinatorial libraries without explicit enumeration.

[BibT_eX]

[DOI]

J. Comput. Chem., 2001

Multiobjective optimization of combinatorial libraries.

[BibT_eX]

[DOI]

IBM J. Res. Dev., 2001

2000

Stochastic Similarity Selections from Large Combinatorial Libraries.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 2000

Nonlinear Mapping Networks.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 2000

Ultrafast Algorithm for Designing Focused Combinational Arrays.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 2000

1999

An Efficient Implementation of Distance-Based Diversity Measures Based on k-d Trees.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 1999

1997

Stochastic Algorithms for Maximizing Molecular Diversity.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 1997

On the Use of Information Theory for Assessing Molecular Diversity.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 1997

1994

Theoretical Aspects of the Complex: Arts and New Technologies.

[BibT_eX]