Molecular similarity: a key technique in molecular informatics.
By Andreas Bender, Robert C. Glen. Organic and biomolecular chemistry, 2004
587 citations recorded by the source corpus.
Subfields: Computational Theory and Mathematics, Environmental Chemistry, Spectroscopy
View Paper: https://www.semanticscholar.org/paper/7273f22f449b544ae6356acf59853c5bdd10f581
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
- Igor V. Tetko
- Anita Rácz
- Dávid Bajusz
- Antonio Lavecchia
- Gennadiy Poda
- Jürgen Bajorath
- Hanna Eckert
- Pierre Bruneau
In Spectroscopy
- Igor V. Tetko
- Gennadiy Poda
- Anita Rácz
- Dávid Bajusz
- Jürgen Bajorath
- Hanna Eckert
- Andreas Bender
- Hans-Werner Mewes
Citations in the corpus
- Open-source platform to benchmark fingerprints for ligand-based virtual screening (2013, background): “gpb Glycogen phosphorylase 49[1] 2132[1] 0.”
- Virtual screening strategies in drug discovery: a critical review. (2013, background): “Of course, answering this question implies that the concept of molecular diversity [34] has previously been addressed; this is not within the scope of the present review.”
- An Approach to Determining Applicability Domains for QSAR Group Contribution Models: An Analysis of SRC KOWWIN (2005, background): “Because different concepts of similarity are relevant to different endpoints, the similarity approach to AD assessment should be based on features relevant to the endpoint modelled (4, 5).”
- Can we estimate the accuracy of ADME-Tox predictions? (2006, methodology): “based on the shape of molecules, their electron densities, molecular holograms and others as reviewed in [38, 39 ].”
- Structure and dynamics of molecular networks: A novel paradigm of drug discovery: A comprehensive review (2012, background): “Molecular similarity can be viewed as the distance between molecules in a continuous high-dimensional space of numerical descriptors (Johnson & Maggiora, 1990; Bender & Glen, 2004; Eckert & Bajorath, 2007).”
- Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches. (2007, background): “The specific biological activity of a synthetic molecule is, first and foremost, the result of well-defined interactions with a macromolecular target, most often a protein, and small-molecule SARs should take into account knowledge of specific protein–ligand interactions [ 7 ].”