D. Agrafiotis

发表

Feature selection for structure-activity correlation using binary particle swarms.

D. Agrafiotis, W. Cedeño, 2002, Journal of medicinal chemistry.

Variable selection for QSAR by artificial ant colony systems

D. Agrafiotis, S. Izrailev, Sergei Izrailev, 2002, SAR and QSAR in environmental research.

Combinatorial informatics in the post-genomics era

D. Agrafiotis, V. Lobanov, F. Salemme, 2002, Nature Reviews Drug Discovery.

Combining particle swarms and K -nearest neighbors for the development of quantitative sturcture-activity relationships

D. Agrafiotis, W. Cedeño, 2004 .

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

D. Agrafiotis, V. Lobanov, D. N. Rassokhin, 2001 .

Developing Best Practices for Descriptor‐Based Property Prediction: Appropriate Matching of Datasets, Descriptors, Methods, and Expectations

Dimitris K. Agrafiotis, Curt M. Breneman, Lisa Morkowchuk, 2012 .

Stochastic Proximity Embedding: Methods and Applications

Pu Liu, Huafeng Xu, Deepak Bandyopadhyay, 2010, Molecular informatics.

Scalable methods for the construction and analysis of virtual combinatorial libraries.

D. Agrafiotis, V. Lobanov, 2002, Combinatorial chemistry & high throughput screening.

SAR maps: a new SAR visualization technique for medicinal chemists.

Dimitris K Agrafiotis, Victor S Lobanov, Michael Farnum, 2007, Journal of medicinal chemistry.

Robotic Measurement of Arm Movements After Stroke Establishes Biomarkers of Motor Recovery

Hermano I Krebs, Michael Krams, Laura Dipietro, 2014, Stroke.

Exploring the nonlinear geometry of protein homology

Huafeng Xu, Dimitris K Agrafiotis, D. Agrafiotis, 2003, Protein science : a publication of the Protein Society.

A method for quantifying and visualizing the diversity of QSAR models.

Dimitris K Agrafiotis, Sergei Izrailev, D. Agrafiotis, 2004, Journal of molecular graphics & modelling.

Recovery Robotic Measurement of Arm Movements After Stroke Establishes Biomarkers of Motor

Dimitris K. Agrafiotis, Bruce T. Volpe, Michael Krams, 2013 .

Scaffold explorer: an interactive tool for organizing and mining structure-activity data spanning multiple chemotypes.

John J. M. Wiener, Dimitris K Agrafiotis, John J M Wiener, 2010, Journal of medicinal chemistry.

Multiobjective optimization of combinatorial libraries

D. Agrafiotis, 2001, IBM J. Res. Dev..

PRODEN: A new program for calculating integrated projected populations

D. Agrafiotis, A. Streitwieser, Brian Tansy, 1990 .

Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator

J. D. Petke, J. Medina-Franco, D. Agrafiotis, 2022, Journal of Computer-Aided Molecular Design.

On the Use of Neural Network Ensembles in QSAR and QSPR

Walter Cedeño, Dimitris K. Agrafiotis, Victor S. Lobanov, 2002, J. Chem. Inf. Comput. Sci..

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

Walter Cedeño, Dimitris K. Agrafiotis, D. Agrafiotis, 2003, J. Comput. Aided Mol. Des..

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

Dimitris K. Agrafiotis, D. Agrafiotis, 2001, J. Chem. Inf. Comput. Sci..

Kolmogorov-Smirnov statistic and its application in library design.

D K Agrafiotis, D N Rassokhin, D. Agrafiotis, 2000, Journal of molecular graphics & modelling.

Recognizing Pitfalls in Virtual Screening: A Critical Review

Andreas Bender, Dimitris K. Agrafiotis, Thierry Langer, 2012, J. Chem. Inf. Model..

A dimensional warehouse for integrating operational data from clinical trials

Dimitris K. Agrafiotis, Victor S. Lobanov, Michael Farnum, 2019, Database J. Biol. Databases Curation.

Risk-based Monitoring of Clinical Trials: An Integrative Approach.

Aaron J Mackey, Dimitris K Agrafiotis, Victor S Lobanov, 2018, Clinical therapeutics.

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

Dimitris K. Agrafiotis, Dmitrii N. Rassokhin, Victor S. Lobanov, 2001, J. Comput. Chem..

QSAR without borders.

Artem Cherkasov, Tudor I. Oprea, Jürgen Bajorath, 2020, Chemical Society reviews.

A new method for analyzing protein sequence relationships based on Sammon maps

D K Agrafiotis, D. Agrafiotis, 1997, Protein science : a publication of the Protein Society.

A self‐organizing algorithm for molecular alignment and pharmacophore development

Dimitris K. Agrafiotis, Deepak Bandyopadhyay, D. Agrafiotis, 2008, J. Comput. Chem..

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

Dimitris K. Agrafiotis, Sergei Izrailev, D. Agrafiotis, 2001, J. Chem. Inf. Comput. Sci..

Nonlinear Mapping Networks

Dimitris K. Agrafiotis, Victor S. Lobanov, D. Agrafiotis, 2000, J. Chem. Inf. Comput. Sci..

Stochastic Algorithms for Maximizing Molecular Diversity

Dimitris K. Agrafiotis, D. Agrafiotis, 1997, J. Chem. Inf. Comput. Sci..

Chapter 4.6. Molecular Diversity

Dimitris K. Agrafiotis, Michael Farnum, Renée L Desjarlais and, 2008 .

Conformational Sampling with Stochastic Proximity Embedding and Self-Organizing Superimposition: Establishing Reasonable Parameters for Their Practical Use

Dimitris K. Agrafiotis, Gary Tresadern, D. Agrafiotis, 2009, J. Chem. Inf. Model..

Fast determination of the optimal rotational matrix for macromolecular superpositions

Pu Liu, Dimitris K. Agrafiotis, Douglas L. Theobald, 2009, J. Comput. Chem..

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

Dimitris K. Agrafiotis, D. Agrafiotis, 2001 .

Multiobjective optimization of combinatorial libraries

Dimitris K. Agrafiotis, D. Agrafiotis, 2002, J. Comput. Aided Mol. Des..

Accurate prediction of clinical stroke scales and improved biomarkers of motor impairment from robotic measurements

B. Volpe, H. Krebs, L. Dipietro, 2021, PloS one.

Efficient Substructure Searching of Large Chemical Libraries: The ABCD Chemical Cartridge

Dimitris K. Agrafiotis, Dmitrii N. Rassokhin, Victor S. Lobanov, 2011, J. Chem. Inf. Model..

Power Keys: A Novel Class of Topological Descriptors Based on Exhaustive Subgraph Enumeration and their Application in Substructure Searching

Pu Liu, Dimitris K. Agrafiotis, Dmitrii N. Rassokhin, 2011, J. Chem. Inf. Model..

Radial Clustergrams: Visualizing the Aggregate Properties of Hierarchical Clusters

Dimitris K. Agrafiotis, Deepak Bandyopadhyay, Michael Farnum, 2007, J. Chem. Inf. Model..

A QSAR Model of hERG Binding Using a Large, Diverse, and Internally Consistent Training Set

Dimitris K Agrafiotis, Mark Seierstad, D. Agrafiotis, 2006, Chemical biology & drug design.

Conformational Sampling by Self-Organization

Dimitris K. Agrafiotis, Huafeng Xu, Sergei Izrailev, 2003, J. Chem. Inf. Comput. Sci..

Correction: QSAR without borders.

Tudor I. Oprea, I. Tetko, D. Agrafiotis, 2020, Chemical Society reviews.

Advances in diversity profiling and combinatorial series design

Dimitris K. Agrafiotis, F. Raymond Salemme, James C. Myslik, 2004, Molecular Diversity.

Conformational Analysis of Macrocycles: Finding What Common Search Methods Miss

Eric J. Martin, Dimitris K. Agrafiotis, Pascal Bonnet, 2009, J. Chem. Inf. Model..

Stochastic proximity embedding

Dimitris K. Agrafiotis, D. Agrafiotis, 2003, J. Comput. Chem..

Single R-Group Polymorphisms (SRPs) and R-Cliffs: An Intuitive Framework for Analyzing and Visualizing Activity Cliffs in a Single Analog Series

Dimitris K. Agrafiotis, John J. M. Wiener, Andrew Skalkin, 2011, J. Chem. Inf. Model..

Recent advances in chemoinformatics.

Herman van Vlijmen, Jörg K Wegner, Deepak Bandyopadhyay, 2007, Journal of chemical information and modeling.

Accelerating Chemical Database Searching Using Graphics Processing Units

Pu Liu, Dimitris K. Agrafiotis, Dmitrii N. Rassokhin, 2011, J. Chem. Inf. Model..

A late-binding, distributed, NoSQL warehouse for integrating patient data from clinical trials

Eric Yang, Dimitris K. Agrafiotis, Jeremy D. Scheff, 2019, Database J. Biol. Databases Curation.

A comparison of particle swarms techniques for the development of quantitative structure-activity relationship models for drug design

Walter Cedeño, Dimitris K. Agrafiotis, D. Agrafiotis, 2005, 2005 IEEE Computational Systems Bioinformatics Conference - Workshops (CSBW'05).

A Self-Organizing Algorithm for Modeling Protein Loops

Pu Liu, Dimitris K. Agrafiotis, Dmitrii N. Rassokhin, 2009, PLoS Comput. Biol..

Library Enhancement through the Wisdom of Crowds

Dimitris K. Agrafiotis, Dmitrii N. Rassokhin, Andrew Skalkin, 2011, J. Chem. Inf. Model..

The Diversity of Chemical Libraries

Dimitris K. Agrafiotis, D. Agrafiotis, 2002 .

Design and Prioritization of Plates for High-Throughput Screening

Dimitris K. Agrafiotis, Dmitrii N. Rassokhin, D. Agrafiotis, 2001, J. Chem. Inf. Comput. Sci..

The Measurement of Molecular Diversity

Dimitris K. Agrafiotis, Dmitrii N. Rassokhin, Victor S. Lobanov, 2000 .

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

Dimitris K. Agrafiotis, Victor S. Lobanov, D. Agrafiotis, 1999, J. Chem. Inf. Comput. Sci..

The 18th European Symposium on Quantitative Structure–Activity Relationships

Dimitris K Agrafiotis, Anna Tsantili-Kakoulidou, D. Agrafiotis, 2011, Expert opinion on drug discovery.

Xcellerate Investigator Portal: A New Web-Based Tool for Online Delivery of Central Laboratory Data, Reports, and Communications to Clinical Sites

Victor S Lobanov, Joseph Ciervo, Louis Norton, 2020, SLAS technology.

Multidimensional scaling of combinatorial libraries without explicit enumeration

Dimitris K. Agrafiotis, Victor S. Lobanov, D. Agrafiotis, 2001, J. Comput. Chem..

Self‐organizing superimposition algorithm for conformational sampling

Dimitris K. Agrafiotis, Fangqiang Zhu, D. Agrafiotis, 2007, J. Comput. Chem..

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

Dimitris K. Agrafiotis, Fangqiang Zhu, Sergei Izrailev, 2006, J. Comput. Chem..