Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance

By Andreas Bender, H. Mussa, Robert C. Glen, S. Reiling. Journal of Chemical Information and Modeling, 2004

305 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Molecular Biology, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/80f42ef929a725251628c552fe16a5663f35eac7

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Antony J. Williams
2. Daniel M. Lowe
3. Hanna Eckert
4. Andreas Zell
5. Georg Hinselmann
6. Lars Rosenbaum
7. Andreas Jahn
8. Igor V. Tetko

In Molecular Biology

1. Andreas Zell
2. Georg Hinselmann
3. Lars Rosenbaum
4. Andreas Jahn
5. Hanna Eckert
6. Igor V. Tetko
7. Antony J. Williams
8. Santiago Garcia-Vallvé

In Spectroscopy

1. Igor V. Tetko
2. Antony J. Williams
3. Daniel M. Lowe
4. Jürgen Bajorath
5. Hanna Eckert
6. Andreas Zell
7. Andreas Bender
8. Philippe Schwaller

Citations in the corpus

• Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches. (2007, background): “Daylight Hashed connectivity pathways [26] Molprint 2D Layered atom environments [ 28 ]”
• Molecular fingerprint similarity search in virtual screening. (2015, background): “◦ Molprint2D [22,23]: Molprint2D encodes the atom environments of each atom of the molecular connectivity table, which are represented by strings of varying size.”
• The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS (2016, methodology): “MolPrint descriptors [43] are circular fingerprints which employ Sybyl MOL2 atom types.”
• Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds (2015, unknown): “The examples include Isida fragment descriptors [3], MolPrint [4] and ECFP [5] fingerprints as well as many other which use different ways of subdividing the chemical structures into fragments based on some mathematical algorithms.”
• jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints (2011, background): “radial atom environments [4], extended connectivity fingerprints [5], depth-first search fingerprints [6], or auto-correlation vectors [7]) and geometrical (e.”
• Integrating high-content screening and ligand-target prediction to identify mechanism of action. (2008, background): “Circular fingerprints in general have been found to contain significant information regarding bioactivit”