Dimitris K. Agrafiotis

52 papers Journal 48Unranked 3

Year	Rank	Type	Title / Venue / Authors
2022	J	`jnl`	Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator. J. Comput. Aided Mol. Des. 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
2019	J	`jnl`	A cross-source, system-agnostic solution for clinical data review. Database J. Biol. Databases Curation Michael Farnum, Mathangi Ashok, Daniel Kowalski, Fang Du, Lalit Mohanty, Paul Konstant, Joseph Ciervo, Victor S. Lobanov, Dimitris K. Agrafiotis
2019	J	`jnl`	A dimensional warehouse for integrating operational data from clinical trials. Database J. Biol. Databases Curation Michael Farnum, Lalit Mohanty, Mathangi Ashok, Paul Konstant, Joseph Ciervo, Victor S. Lobanov, Dimitris K. Agrafiotis
2019	J	`jnl`	A late-binding, distributed, NoSQL warehouse for integrating patient data from clinical trials. Database J. Biol. Databases Curation Eric Yang, Jeremy D. Scheff, Shih C. Shen, Michael Farnum, James Sefton, Victor S. Lobanov, Dimitris K. Agrafiotis
2018	J	`jnl`	Chemistry, information and Frank: a tribute to Frank Brown. J. Comput. Aided Mol. Des. Dimitris K. Agrafiotis, M. Katharine Holloway, Scott A. Johnson, Charles H. Reynolds, Terry R. Stouch, Alexander Tropsha, Chris L. Waller
2013	—	`ch.`	Stochastic Proximity Embedding: A Simple, Fast and Scalable Algorithm for Solving the Distance Geometry Problem. Distance Geometry Dimitris K. Agrafiotis, Deepak Bandyopadhyay, Eric Yang
2012	—	`conf`	Clinical Case: Enhancing medical monitoring with visualization and analytics. BIBM Michael Farnum, Victor S. Lobanov, Michael Brennan, Dimitris K. Agrafiotis, Jeremy Kolpak, Joseph Ciervo, Laurent Alquier
2012	J	`jnl`	Recognizing Pitfalls in Virtual Screening: A Critical Review. J. Chem. Inf. Model. Thomas Scior, Andreas Bender, Gary Tresadern, José L. Medina-Franco, Karina Martínez-Mayorga, Thierry Langer, Karina Cuanalo-Contreras, Dimitris K. Agrafiotis
2011	J	`jnl`	Accelerating Chemical Database Searching Using Graphics Processing Units. J. Chem. Inf. Model. Pu Liu, Dimitris K. Agrafiotis, Dmitrii N. Rassokhin, Eric Yang
2011	J	`jnl`	Efficient Substructure Searching of Large Chemical Libraries: The ABCD Chemical Cartridge. J. Chem. Inf. Model. Dimitris K. Agrafiotis, Victor S. Lobanov, Maxim Shemanarev, Dmitrii N. Rassokhin, Sergei Izrailev, Edward P. Jaeger, Simson Alex, Michael Farnum
2011	J	`jnl`	Library Enhancement through the Wisdom of Crowds. J. Chem. Inf. Model. Michael D. Hack, Dmitrii N. Rassokhin, Christophe Buyck, Mark Seierstad, Andrew Skalkin, Peter ten Holte, Todd K. Jones, Taraneh Mirzadegan, Dimitris K. Agrafiotis
2011	J	`jnl`	Power Keys: A Novel Class of Topological Descriptors Based on Exhaustive Subgraph Enumeration and their Application in Substructure Searching. J. Chem. Inf. Model. Pu Liu, Dimitris K. Agrafiotis, Dmitrii N. Rassokhin
2011	J	`jnl`	Rapid communication reply to comment on: "Fast determination of the optimal rotational matrix for macromolecular superpositions". J. Comput. Chem. Pu Liu, Dimitris K. Agrafiotis, Douglas L. Theobald
2011	J	`jnl`	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. Dimitris K. Agrafiotis, John J. M. Wiener, Andrew Skalkin, Jeremy Kolpak
2011	J	`jnl`	Stochastic Proximity Embedding on Graphics Processing Units: Taking Multidimensional Scaling to a New Scale. J. Chem. Inf. Model. Eric Yang, Pu Liu, Dmitrii N. Rassokhin, Dimitris K. Agrafiotis
2010	J	`jnl`	Fast determination of the optimal rotational matrix for macromolecular superpositions. J. Comput. Chem. Pu Liu, Dimitris K. Agrafiotis, Douglas L. Theobald
2009	J	`jnl`	A Self-Organizing Algorithm for Modeling Protein Loops. PLoS Comput. Biol. Pu Liu, Fangqiang Zhu, Dmitrii N. Rassokhin, Dimitris K. Agrafiotis
2009	J	`jnl`	Conformational Analysis of Macrocycles: Finding What Common Search Methods Miss. J. Chem. Inf. Model. Pascal Bonnet, Dimitris K. Agrafiotis, Fangqiang Zhu, Eric J. Martin
2009	J	`jnl`	Conformational Sampling with Stochastic Proximity Embedding and Self-Organizing Superimposition: Establishing Reasonable Parameters for Their Practical Use. J. Chem. Inf. Model. Gary Tresadern, Dimitris K. Agrafiotis
2009	J	`jnl`	Enhanced SAR Maps: Expanding the Data Rendering Capabilities of a Popular Medicinal Chemistry Tool. J. Chem. Inf. Model. Jeremy Kolpak, Peter J. Connolly, Victor S. Lobanov, Dimitris K. Agrafiotis
2008	J	`jnl`	A self-organizing algorithm for molecular alignment and pharmacophore development. J. Comput. Chem. Deepak Bandyopadhyay, Dimitris K. Agrafiotis
2007	J	`jnl`	Advanced Biological and Chemical Discovery (ABCD): Centralizing Discovery Knowledge in an Inherently Decentralized World. J. Chem. Inf. Model. 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
2007	J	`jnl`	Conformational Sampling of Bioactive Molecules: A Comparative Study. J. Chem. Inf. Model. Dimitris K. Agrafiotis, Alan C. Gibbs, Fangqiang Zhu, Sergei Izrailev, Eric J. Martin
2007	J	`jnl`	Radial Clustergrams: Visualizing the Aggregate Properties of Hierarchical Clusters. J. Chem. Inf. Model. Dimitris K. Agrafiotis, Deepak Bandyopadhyay, Michael Farnum
2007	J	`jnl`	Recursive Distance Partitioning Algorithm for Common Pharmacophore Identification. J. Chem. Inf. Model. Fangqiang Zhu, Dimitris K. Agrafiotis
2007	J	`jnl`	Self-organizing superimposition algorithm for conformational sampling. J. Comput. Chem. Fangqiang Zhu, Dimitris K. Agrafiotis
2006	J	`jnl`	A Cluster-Based Strategy for Assessing the Overlap between Large Chemical Libraries and Its Application to a Recent Acquisition. J. Chem. Inf. Model. Michael F. M. Engels, Alan C. Gibbs, Edward P. Jaeger, Danny Verbinnen, Victor S. Lobanov, Dimitris K. Agrafiotis
2006	J	`jnl`	A distance geometry heuristic for expanding the range of geometries sampled during conformational search. J. Comput. Chem. Sergei Izrailev, Fangqiang Zhu, Dimitris K. Agrafiotis
2005	—	`conf`	A Comparison of Particle Swarms Techniques for the Development of Quantitative Structure-Activity Relationship Models for Drug Design. CSB Workshops Walter Cedeño, Dimitris K. Agrafiotis
2003	J	`jnl`	A Geodesic Framework for Analyzing Molecular Similarities. J. Chem. Inf. Comput. Sci. Dimitris K. Agrafiotis, Huafeng Xu
2003	J	`jnl`	Conformational Sampling by Self-Organization. J. Chem. Inf. Comput. Sci. Huafeng Xu, Sergei Izrailev, Dimitris K. Agrafiotis
2003	J	`jnl`	Nearest Neighbor Search in General Metric Spaces Using a Tree Data Structure with a Simple Heuristic. J. Chem. Inf. Comput. Sci. Huafeng Xu, Dimitris K. Agrafiotis
2003	J	`jnl`	Stochastic proximity embedding. J. Comput. Chem. Dimitris K. Agrafiotis
2003	J	`jnl`	Using particle swarms for the development of QSAR models based on K-nearest neighbor and kernel regression. J. Comput. Aided Mol. Des. Walter Cedeño, Dimitris K. Agrafiotis
2002	J	`jnl`	A Fractal Approach for Selecting an Appropriate Bin Size for Cell-Based Diversity Estimation. J. Chem. Inf. Comput. Sci. Dimitris K. Agrafiotis, Dmitrii N. Rassokhin
2002	J	`jnl`	A self-organizing principle for learning nonlinear manifolds. Proc. Natl. Acad. Sci. USA Dimitris K. Agrafiotis, Huafeng Xu
2002	J	`jnl`	Multiobjective optimization of combinatorial libraries. J. Comput. Aided Mol. Des. Dimitris K. Agrafiotis
2002	J	`jnl`	On the Use of Neural Network Ensembles in QSAR and QSPR. J. Chem. Inf. Comput. Sci. Dimitris K. Agrafiotis, Walter Cedeño, Victor S. Lobanov
2001	J	`jnl`	A Constant Time Algorithm for Estimating the Diversity of Large Chemical Libraries. J. Chem. Inf. Comput. Sci. Dimitris K. Agrafiotis
2001	J	`jnl`	A Novel Method for Building Regression Tree Models for QSAR Based on Artificial Ant Colony Systems. J. Chem. Inf. Comput. Sci. Sergei Izrailev, Dimitris K. Agrafiotis
2001	J	`jnl`	Design and Prioritization of Plates for High-Throughput Screening. J. Chem. Inf. Comput. Sci. Dimitris K. Agrafiotis, Dmitrii N. Rassokhin
2001	J	`jnl`	Multidimensional scaling and visualization of large molecular similarity tables. J. Comput. Chem. Dimitris K. Agrafiotis, Dmitrii N. Rassokhin, Victor S. Lobanov
2001	J	`jnl`	Multidimensional scaling of combinatorial libraries without explicit enumeration. J. Comput. Chem. Dimitris K. Agrafiotis, Victor S. Lobanov
2001	J	`jnl`	Multiobjective optimization of combinatorial libraries. IBM J. Res. Dev. Dimitris K. Agrafiotis
2001	J	`jnl`	Nonlinear mapping of massive data sets by fuzzy clustering and neural networks. J. Comput. Chem. Dmitrii N. Rassokhin, Victor S. Lobanov, Dimitris K. Agrafiotis
2000	J	`jnl`	Nonlinear Mapping Networks. J. Chem. Inf. Comput. Sci. Dimitris K. Agrafiotis, Victor S. Lobanov
2000	J	`jnl`	Stochastic Similarity Selections from Large Combinatorial Libraries. J. Chem. Inf. Comput. Sci. Victor S. Lobanov, Dimitris K. Agrafiotis
2000	J	`jnl`	Ultrafast Algorithm for Designing Focused Combinational Arrays. J. Chem. Inf. Comput. Sci. Dimitris K. Agrafiotis, Victor S. Lobanov
1999	J	`jnl`	An Efficient Implementation of Distance-Based Diversity Measures Based on k-d Trees. J. Chem. Inf. Comput. Sci. Dimitris K. Agrafiotis, Victor S. Lobanov
1997	J	`jnl`	On the Use of Information Theory for Assessing Molecular Diversity. J. Chem. Inf. Comput. Sci. Dimitris K. Agrafiotis
1997	J	`jnl`	Stochastic Algorithms for Maximizing Molecular Diversity. J. Chem. Inf. Comput. Sci. Dimitris K. Agrafiotis
1994	—	`conf`	Theoretical Aspects of the Complex: Arts and New Technologies. IFIP Congress (2) Dimitris K. Agrafiotis