default search action
Google
Google Scholar
Semantic Scholar
Internet Archive Scholar
CiteSeerX
ORCIDDimitris K. Agrafiotis
Person information
Refine list
refinements active!
zoomed in on ?? of ?? records
view refined list in
export refined list as
2020 – today
- 2022
[j48]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): 623-638 (2022)
2010 – 2019
- 2019
- [j47]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: baz017 (2019) - [j46]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: baz032 (2019) - [j45]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: baz039 (2019) - 2018
- [j44]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): 723-729 (2018) - 2013
- [p1]Dimitris K. Agrafiotis, Deepak Bandyopadhyay, Eric Yang:
Stochastic Proximity Embedding: A Simple, Fast and Scalable Algorithm for Solving the Distance Geometry Problem. Distance Geometry 2013: 291-311 - 2012
- [j43]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): 867-881 (2012) - [c3]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: 1 - 2011
- [j42]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): 185-186 (2011) - [j41]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): 1122-1131 (2011) - [j40]Pu Liu, Dimitris K. Agrafiotis, Dmitrii N. Rassokhin, Eric Yang:
Accelerating Chemical Database Searching Using Graphics Processing Units. J. Chem. Inf. Model. 51(8): 1807-1816 (2011) - [j39]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): 2843-2851 (2011) - [j38]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): 2852-2859 (2011) - [j37]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): 3113-3130 (2011) - [j36]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): 3275-3286 (2011) - 2010
- [j35]Pu Liu, Dimitris K. Agrafiotis, Douglas L. Theobald:
Fast determination of the optimal rotational matrix for macromolecular superpositions. J. Comput. Chem. 31(7): 1561-1563 (2010)
2000 – 2009
- 2009
- [j34]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): 2221-2230 (2009) - [j33]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): 2242-2259 (2009) - [j32]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): 2786-2800 (2009) - [j31]Pu Liu, Fangqiang Zhu, Dmitrii N. Rassokhin, Dimitris K. Agrafiotis:
A Self-Organizing Algorithm for Modeling Protein Loops. PLoS Comput. Biol. 5(8) (2009) - 2008
- [j30]Deepak Bandyopadhyay, Dimitris K. Agrafiotis:
A self-organizing algorithm for molecular alignment and pharmacophore development. J. Comput. Chem. 29(6): 965-982 (2008) - 2007
- [j29]Fangqiang Zhu, Dimitris K. Agrafiotis:
Self-organizing superimposition algorithm for conformational sampling. J. Comput. Chem. 28(7): 1234-1239 (2007) - [j28]Dimitris K. Agrafiotis, Deepak Bandyopadhyay, Michael Farnum:
Radial Clustergrams: Visualizing the Aggregate Properties of Hierarchical Clusters. J. Chem. Inf. Model. 47(1): 69-75 (2007) - [j27]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): 1067-1086 (2007) - [j26]Fangqiang Zhu, Dimitris K. Agrafiotis:
Recursive Distance Partitioning Algorithm for Common Pharmacophore Identification. J. Chem. Inf. Model. 47(4): 1619-1625 (2007) - [j25]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): 1999-2014 (2007) - 2006
- [j24]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): 1962-1969 (2006) - [j23]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): 2651-2660 (2006) - 2005
- [c2]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: 322-331 - 2003
- [j22]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): 255-263 (2003) - [j21]Dimitris K. Agrafiotis:
Stochastic proximity embedding. J. Comput. Chem. 24(10): 1215-1221 (2003) - [j20]Dimitris K. Agrafiotis, Huafeng Xu:
A Geodesic Framework for Analyzing Molecular Similarities. J. Chem. Inf. Comput. Sci. 43(2): 475-484 (2003) - [j19]Huafeng Xu, Sergei Izrailev, Dimitris K. Agrafiotis:
Conformational Sampling by Self-Organization. J. Chem. Inf. Comput. Sci. 43(4): 1186-1191 (2003) - [j18]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): 1933-1941 (2003) - 2002
- [j17]Dimitris K. Agrafiotis:
Multiobjective optimization of combinatorial libraries. J. Comput. Aided Mol. Des. 16(5-6): 335-356 (2002) - [j16]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): 116-122 (2002) - [j15]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): 903-911 (2002) - [j14]Dimitris K. Agrafiotis, Huafeng Xu:
A self-organizing principle for learning nonlinear manifolds. Proc. Natl. Acad. Sci. USA 99(25): 15869-15872 (2002) - 2001
- [j13]Dimitris K. Agrafiotis:
Multiobjective optimization of combinatorial libraries. IBM J. Res. Dev. 45(3): 545-566 (2001) - [j12]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): 373-386 (2001) - [j11]Dimitris K. Agrafiotis, Dmitrii N. Rassokhin, Victor S. Lobanov:
Multidimensional scaling and visualization of large molecular similarity tables. J. Comput. Chem. 22(5): 488-500 (2001) - [j10]Dimitris K. Agrafiotis, Victor S. Lobanov:
Multidimensional scaling of combinatorial libraries without explicit enumeration. J. Comput. Chem. 22(14): 1712-1722 (2001) - [j9]Dimitris K. Agrafiotis:
A Constant Time Algorithm for Estimating the Diversity of Large Chemical Libraries. J. Chem. Inf. Comput. Sci. 41(1): 159-167 (2001) - [j8]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): 176-180 (2001) - [j7]Dimitris K. Agrafiotis, Dmitrii N. Rassokhin:
Design and Prioritization of Plates for High-Throughput Screening. J. Chem. Inf. Comput. Sci. 41(3): 798-805 (2001) - 2000
- [j6]Victor S. Lobanov, Dimitris K. Agrafiotis:
Stochastic Similarity Selections from Large Combinatorial Libraries. J. Chem. Inf. Comput. Sci. 40(2): 460-470 (2000) - [j5]Dimitris K. Agrafiotis, Victor S. Lobanov:
Ultrafast Algorithm for Designing Focused Combinational Arrays. J. Chem. Inf. Comput. Sci. 40(4): 1030-1038 (2000) - [j4]Dimitris K. Agrafiotis, Victor S. Lobanov:
Nonlinear Mapping Networks. J. Chem. Inf. Comput. Sci. 40(6): 1356-1362 (2000)
1990 – 1999
- 1999
- [j3]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): 51-58 (1999) - 1997
- [j2]Dimitris K. Agrafiotis:
On the Use of Information Theory for Assessing Molecular Diversity. J. Chem. Inf. Comput. Sci. 37(3): 576-580 (1997) - [j1]Dimitris K. Agrafiotis:
Stochastic Algorithms for Maximizing Molecular Diversity. J. Chem. Inf. Comput. Sci. 37(5): 841-851 (1997) - 1994
- [c1]Dimitris K. Agrafiotis:
Theoretical Aspects of the Complex: Arts and New Technologies. IFIP Congress (2) 1994: 714-719
Coauthor Index
manage site settings
To protect your privacy, all features that rely on external API calls from your browser are turned off by default. You need to opt-in for them to become active. All settings here will be stored as cookies with your web browser. For more information see our F.A.Q.
Unpaywalled article links
Add open access links from 
to the list of external document links (if available).
Privacy notice: By enabling the option above, your browser will contact the API of unpaywall.org to load hyperlinks to open access articles. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Unpaywall privacy policy.
Archived links via Wayback Machine
For web page which are no longer available, try to retrieve content from the 
of the Internet Archive (if available).
Privacy notice: By enabling the option above, your browser will contact the API of archive.org to check for archived content of web pages that are no longer available. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Internet Archive privacy policy.
Reference lists
Add a list of references from 
, 
, and 
to record detail pages.
load references from crossref.org and opencitations.net
Privacy notice: By enabling the option above, your browser will contact the APIs of crossref.org, opencitations.net, and semanticscholar.org to load article reference information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Crossref privacy policy and the OpenCitations privacy policy, as well as the AI2 Privacy Policy covering Semantic Scholar.
Citation data
Add a list of citing articles from and to record detail pages.
load citations from opencitations.net
Privacy notice: By enabling the option above, your browser will contact the API of opencitations.net and semanticscholar.org to load citation information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the OpenCitations privacy policy as well as the AI2 Privacy Policy covering Semantic Scholar.
OpenAlex data
Load additional information about publications from 
.
Privacy notice: By enabling the option above, your browser will contact the API of openalex.org to load additional information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the information given by OpenAlex.
last updated on 2024-04-25 05:40 CEST by the dblp team
all metadata released as open data under CC0 1.0 license
see also: Terms of Use | Privacy Policy | Imprint
dblp was originally created in 1993 at:
since 2018, dblp has been operated and maintained by:
the dblp computer science bibliography is funded and supported by:
