COSMOS

COSMOS (COmparing Small MOlecules for Similarity) is a computer program to compare (small) molecules for 3D similarity by superposition. Given two molecules (as MDL Molfiles) you can compare them for spatial similarity.In an MDL Molfile (.mdl) the 3D-structure of a molecule can be described. The format is standardized by MDL. For detailled information look at the official description by MDL.Runtime and precision of the algorithm can be fine tuned using the parameters explained in the description of the algorithm. For drug-like molecules the standard values are recommended.


References in zbMATH (referenced in 7 articles )

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  1. Ivanov, D. S.; Koptev, M. D.; Mashtakov, Ya. V.; Ovchinnikov, M. Yu.; Proshunin, N. N.; Tkachev, S. S.; Fedoseev, A. I.; Shachkov, M. O.: Laboratory facility for microsatellite mock-up motion simulation (2018)
  2. Madani, Mehdi; Van Vyve, Mathieu: Computationally efficient MIP formulation and algorithms for European day-ahead electricity market auctions (2015)
  3. Krämer, Andreas; Hülsmann, Marco; Köddermann, Thorsten; Reith, Dirk: Automated parameterization of intermolecular pair potentials using global optimization techniques (2014)
  4. González-Díaz, Humberto; Prado-Prado, Francisco; Sobarzo-Sánchez, Eduardo; Haddad, Mohamed; Maurel Chevalley, Séverine; Valentin, Alexis; Quetin-Leclercq, Joëlle; Dea-Ayuela, María A.; Gomez-Muños, María Teresa; Munteanu, Cristian R.; Torres-Labandeira, Juan José; García-Mera, Xerardo; Tapia, Ricardo A.; Ubeira, Florencio M.: NL MIND-BEST: a web server for ligands and proteins discovery -- theoretic-experimental study of proteins of \textitGiardialamblia and new compounds active against \textitPlasmodiumfalciparum (2011)
  5. Behrisch, Michael; Taraz, Anusch; Ueckerdt, Michael: Coloring random intersection graphs and complex networks (2009)
  6. Kirchner, Stefan: An FPTAS for computing the similarity of three-dimensional point sets (2007)
  7. Behrisch, Michael; Taraz, Anusch: Efficiently covering complex networks with cliques of similar vertices (2006)