Dimitris K. Agrafiotis

Publication Activity (10 Years)

Years Active: 1994-2022
Publications (10 Years): 5

Top Topics

Disease Progression

Medical Knowledge

Clinical Trials

Top Venues

Database J. Biol. Databases Curation

J. Comput. Aided Mol. Des.

Publications

Veerabahu Shanmugasundaram, Jürgen Bajorath, Ralph E. Christoffersen, James D. Petke, W. Jeffrey Howe, Mark A. Johnson, Dimitris K. Agrafiotis, Pil Lee, Leslie A. Kuhn, Jay T. Goodwin, M. Katharine Holloway, Thompson N. Doman, W. Patrick Walters, Suzanne K. Schreyer, José L. Medina-Franco, Karina Martínez-Mayorga, Linda L. Restifo
Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator. J. Comput. Aided Mol. Des. 36 (9) (2022)
Michael Farnum, Lalit Mohanty, Mathangi Ashok, Paul Konstant, Joseph Ciervo, Victor S. Lobanov, Dimitris K. Agrafiotis
A dimensional warehouse for integrating operational data from clinical trials. Database J. Biol. Databases Curation 2019 (2019)
Michael Farnum, Mathangi Ashok, Daniel Kowalski, Fang Du, Lalit Mohanty, Paul Konstant, Joseph Ciervo, Victor S. Lobanov, Dimitris K. Agrafiotis
A cross-source, system-agnostic solution for clinical data review. Database J. Biol. Databases Curation 2019 (2019)
Eric Yang, Jeremy D. Scheff, Shih C. Shen, Michael Farnum, James Sefton, Victor S. Lobanov, Dimitris K. Agrafiotis
A late-binding, distributed, NoSQL warehouse for integrating patient data from clinical trials. Database J. Biol. Databases Curation 2019 (2019)
Dimitris K. Agrafiotis, M. Katharine Holloway, Scott A. Johnson, Charles H. Reynolds, Terry R. Stouch, Alexander Tropsha, Chris L. Waller
Chemistry, information and Frank: a tribute to Frank Brown. J. Comput. Aided Mol. Des. 32 (7) (2018)
Thomas Scior, Andreas Bender, Gary Tresadern, José L. Medina-Franco, Karina Martínez-Mayorga, Thierry Langer, Karina Cuanalo-Contreras, Dimitris K. Agrafiotis
Recognizing Pitfalls in Virtual Screening: A Critical Review. J. Chem. Inf. Model. 52 (4) (2012)
Michael Farnum, Victor S. Lobanov, Michael Brennan, Dimitris K. Agrafiotis, Jeremy Kolpak, Joseph Ciervo, Laurent Alquier
Clinical Case: Enhancing medical monitoring with visualization and analytics. BIBM (2012)
Pu Liu, Dimitris K. Agrafiotis, Dmitrii N. Rassokhin
Power Keys: A Novel Class of Topological Descriptors Based on Exhaustive Subgraph Enumeration and their Application in Substructure Searching. J. Chem. Inf. Model. 51 (11) (2011)
Michael D. Hack, Dmitrii N. Rassokhin, Christophe Buyck, Mark Seierstad, Andrew Skalkin, Peter ten Holte, Todd K. Jones, Taraneh Mirzadegan, Dimitris K. Agrafiotis
Library Enhancement through the Wisdom of Crowds. J. Chem. Inf. Model. 51 (12) (2011)
Pu Liu, Dimitris K. Agrafiotis, Dmitrii N. Rassokhin, Eric Yang
Accelerating Chemical Database Searching Using Graphics Processing Units. J. Chem. Inf. Model. 51 (8) (2011)
Dimitris K. Agrafiotis, Victor S. Lobanov, Maxim Shemanarev, Dmitrii N. Rassokhin, Sergei Izrailev, Edward P. Jaeger, Simson Alex, Michael Farnum
Efficient Substructure Searching of Large Chemical Libraries: The ABCD Chemical Cartridge. J. Chem. Inf. Model. 51 (12) (2011)
Dimitris K. Agrafiotis, John J. M. Wiener, Andrew Skalkin, Jeremy Kolpak
Single R-Group Polymorphisms (SRPs) and R-Cliffs: An Intuitive Framework for Analyzing and Visualizing Activity Cliffs in a Single Analog Series. J. Chem. Inf. Model. 51 (5) (2011)
Eric Yang, Pu Liu, Dmitrii N. Rassokhin, Dimitris K. Agrafiotis
Stochastic Proximity Embedding on Graphics Processing Units: Taking Multidimensional Scaling to a New Scale. J. Chem. Inf. Model. 51 (11) (2011)
Pu Liu, Dimitris K. Agrafiotis, Douglas L. Theobald
Rapid communication reply to comment on: "Fast determination of the optimal rotational matrix for macromolecular superpositions". J. Comput. Chem. 32 (1) (2011)
Pu Liu, Dimitris K. Agrafiotis, Douglas L. Theobald
Fast determination of the optimal rotational matrix for macromolecular superpositions. J. Comput. Chem. 31 (7) (2010)
Gary Tresadern, Dimitris K. Agrafiotis
Conformational Sampling with Stochastic Proximity Embedding and Self-Organizing Superimposition: Establishing Reasonable Parameters for Their Practical Use. J. Chem. Inf. Model. 49 (12) (2009)
Pu Liu, Fangqiang Zhu, Dmitrii N. Rassokhin, Dimitris K. Agrafiotis
A Self-Organizing Algorithm for Modeling Protein Loops. PLoS Comput. Biol. 5 (8) (2009)
Pascal Bonnet, Dimitris K. Agrafiotis, Fangqiang Zhu, Eric J. Martin
Conformational Analysis of Macrocycles: Finding What Common Search Methods Miss. J. Chem. Inf. Model. 49 (10) (2009)
Jeremy Kolpak, Peter J. Connolly, Victor S. Lobanov, Dimitris K. Agrafiotis
Enhanced SAR Maps: Expanding the Data Rendering Capabilities of a Popular Medicinal Chemistry Tool. J. Chem. Inf. Model. 49 (10) (2009)
Deepak Bandyopadhyay, Dimitris K. Agrafiotis
A self-organizing algorithm for molecular alignment and pharmacophore development. J. Comput. Chem. 29 (6) (2008)
Dimitris K. Agrafiotis, Alan C. Gibbs, Fangqiang Zhu, Sergei Izrailev, Eric J. Martin
Conformational Sampling of Bioactive Molecules: A Comparative Study. J. Chem. Inf. Model. 47 (3) (2007)
Dimitris K. Agrafiotis, Deepak Bandyopadhyay, Michael Farnum
Radial Clustergrams: Visualizing the Aggregate Properties of Hierarchical Clusters. J. Chem. Inf. Model. 47 (1) (2007)
Fangqiang Zhu, Dimitris K. Agrafiotis
Recursive Distance Partitioning Algorithm for Common Pharmacophore Identification. J. Chem. Inf. Model. 47 (4) (2007)
Fangqiang Zhu, Dimitris K. Agrafiotis
Self-organizing superimposition algorithm for conformational sampling. J. Comput. Chem. 28 (7) (2007)
Dimitris K. Agrafiotis, Simson Alex, Heng Dai, An Derkinderen, Michael Farnum, Peter Gates, Sergei Izrailev, Edward P. Jaeger, Paul Konstant, Albert Leung, Victor S. Lobanov, Patrick Marichal, Douglas Martin, Dmitrii N. Rassokhin, Maxim Shemanarev, Andrew Skalkin, John Stong, Tom Tabruyn, Marleen Vermeiren, Jackson S. Wan, Xiang-Yang Xu, Xiang Yao
Advanced Biological and Chemical Discovery (ABCD): Centralizing Discovery Knowledge in an Inherently Decentralized World. J. Chem. Inf. Model. 47 (6) (2007)
Michael F. M. Engels, Alan C. Gibbs, Edward P. Jaeger, Danny Verbinnen, Victor S. Lobanov, Dimitris K. Agrafiotis
A Cluster-Based Strategy for Assessing the Overlap between Large Chemical Libraries and Its Application to a Recent Acquisition. J. Chem. Inf. Model. 46 (6) (2006)
Sergei Izrailev, Fangqiang Zhu, Dimitris K. Agrafiotis
A distance geometry heuristic for expanding the range of geometries sampled during conformational search. J. Comput. Chem. 27 (16) (2006)
Walter Cedeño, Dimitris K. Agrafiotis
A Comparison of Particle Swarms Techniques for the Development of Quantitative Structure-Activity Relationship Models for Drug Design. CSB Workshops (2005)
Walter Cedeño, Dimitris K. Agrafiotis
Using particle swarms for the development of QSAR models based on K-nearest neighbor and kernel regression. J. Comput. Aided Mol. Des. 17 (2-4) (2003)
Huafeng Xu, Dimitris K. Agrafiotis
Nearest Neighbor Search in General Metric Spaces Using a Tree Data Structure with a Simple Heuristic. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Dimitris K. Agrafiotis
Stochastic proximity embedding. J. Comput. Chem. 24 (10) (2003)
Huafeng Xu, Sergei Izrailev, Dimitris K. Agrafiotis
Conformational Sampling by Self-Organization. J. Chem. Inf. Comput. Sci. 43 (4) (2003)
Dimitris K. Agrafiotis, Huafeng Xu
A Geodesic Framework for Analyzing Molecular Similarities. J. Chem. Inf. Comput. Sci. 43 (2) (2003)
Dimitris K. Agrafiotis, Huafeng Xu
A self-organizing principle for learning nonlinear manifolds. Proc. Natl. Acad. Sci. USA 99 (25) (2002)
Dimitris K. Agrafiotis, Walter Cedeño, Victor S. Lobanov
On the Use of Neural Network Ensembles in QSAR and QSPR. J. Chem. Inf. Comput. Sci. 42 (4) (2002)
Dimitris K. Agrafiotis, Dmitrii N. Rassokhin
A Fractal Approach for Selecting an Appropriate Bin Size for Cell-Based Diversity Estimation. J. Chem. Inf. Comput. Sci. 42 (1) (2002)
Dimitris K. Agrafiotis
Multiobjective optimization of combinatorial libraries. J. Comput. Aided Mol. Des. 16 (5-6) (2002)
Sergei Izrailev, Dimitris K. Agrafiotis
A Novel Method for Building Regression Tree Models for QSAR Based on Artificial Ant Colony Systems. J. Chem. Inf. Comput. Sci. 41 (1) (2001)
Dmitrii N. Rassokhin, Victor S. Lobanov, Dimitris K. Agrafiotis
Nonlinear mapping of massive data sets by fuzzy clustering and neural networks. J. Comput. Chem. 22 (4) (2001)
Dimitris K. Agrafiotis, Dmitrii N. Rassokhin
Design and Prioritization of Plates for High-Throughput Screening. J. Chem. Inf. Comput. Sci. 41 (3) (2001)
Dimitris K. Agrafiotis, Victor S. Lobanov
Multidimensional scaling of combinatorial libraries without explicit enumeration. J. Comput. Chem. 22 (14) (2001)
Dimitris K. Agrafiotis
A Constant Time Algorithm for Estimating the Diversity of Large Chemical Libraries. J. Chem. Inf. Comput. Sci. 41 (1) (2001)
Dimitris K. Agrafiotis
Multiobjective optimization of combinatorial libraries. IBM J. Res. Dev. 45 (3) (2001)
Dimitris K. Agrafiotis, Dmitrii N. Rassokhin, Victor S. Lobanov
Multidimensional scaling and visualization of large molecular similarity tables. J. Comput. Chem. 22 (5) (2001)
Dimitris K. Agrafiotis, Victor S. Lobanov
Nonlinear Mapping Networks. J. Chem. Inf. Comput. Sci. 40 (6) (2000)
Dimitris K. Agrafiotis, Victor S. Lobanov
Ultrafast Algorithm for Designing Focused Combinational Arrays. J. Chem. Inf. Comput. Sci. 40 (4) (2000)
Victor S. Lobanov, Dimitris K. Agrafiotis
Stochastic Similarity Selections from Large Combinatorial Libraries. J. Chem. Inf. Comput. Sci. 40 (2) (2000)
Dimitris K. Agrafiotis, Victor S. Lobanov
An Efficient Implementation of Distance-Based Diversity Measures Based on k-d Trees. J. Chem. Inf. Comput. Sci. 39 (1) (1999)
Dimitris K. Agrafiotis
On the Use of Information Theory for Assessing Molecular Diversity. J. Chem. Inf. Comput. Sci. 37 (3) (1997)
Dimitris K. Agrafiotis
Stochastic Algorithms for Maximizing Molecular Diversity. J. Chem. Inf. Comput. Sci. 37 (5) (1997)
Dimitris K. Agrafiotis
Theoretical Aspects of the Complex: Arts and New Technologies. IFIP Congress (2) (1994)