Multidimensional scaling and visualization of large molecular similarity tables. - Dimitris K. Agrafiotis; Dmitrii N. Rassokhin; Victor S. Lobanov (J. Comput. Chem., 2001)

Nonlinear mapping of massive data sets by fuzzy clustering and neural networks. - Dmitrii N. Rassokhin; Victor S. Lobanov; Dimitris K. Agrafiotis (J. Comput. Chem., 2001)

Design and Prioritization of Plates for High-Throughput Screening. - Dimitris K. Agrafiotis; Dmitrii N. Rassokhin (J. Chem. Inf. Comput. Sci., 2001)

A Fractal Approach for Selecting an Appropriate Bin Size for Cell-Based Diversity Estimation. - Dimitris K. Agrafiotis; Dmitrii N. Rassokhin (J. Chem. Inf. Comput. Sci., 2002)

Advanced Biological and Chemical Discovery (ABCD): Centralizing Discovery Knowledge in an Inherently Decentralized World. - 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; et al. (J. Chem. Inf. Model., 2007)

A Self-Organizing Algorithm for Modeling Protein Loops. - Pu Liu; Fangqiang Zhu; Dmitrii N. Rassokhin; Dimitris K. Agrafiotis (PLoS Comput. Biol., 2009)

Efficient Substructure Searching of Large Chemical Libraries: The ABCD Chemical Cartridge. - Dimitris K. Agrafiotis; Victor S. Lobanov; Maxim Shemanarev; Dmitrii N. Rassokhin; Sergei Izrailev; Edward P. Jaeger; Simson Alex; Michael Farnum (J. Chem. Inf. Model., 2011)

Library Enhancement through the Wisdom of Crowds. - Michael D. Hack; Dmitrii N. Rassokhin; Christophe Buyck; Mark Seierstad; Andrew Skalkin; Peter ten Holte; Todd K. Jones; Taraneh Mirzadegan; Dimitris K. Agrafiotis (J. Chem. Inf. Model., 2011)

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 (J. Chem. Inf. Model., 2011)

Accelerating Chemical Database Searching Using Graphics Processing Units. - Pu Liu; Dimitris K. Agrafiotis; Dmitrii N. Rassokhin; Eric Yang (J. Chem. Inf. Model., 2011)

Stochastic Proximity Embedding on Graphics Processing Units: Taking Multidimensional Scaling to a New Scale. - Eric Yang; Pu Liu; Dmitrii N. Rassokhin; Dimitris K. Agrafiotis (J. Chem. Inf. Model., 2011)

The C++ programming language in cheminformatics and computational chemistry. - Dmitrii N. Rassokhin (J. Cheminformatics, 2020)