DRAGON

Dragon is an application for the calculation of molecular descriptors. These descriptors can be used to evaluate molecular structure-activity or structure-property relationships, as well as for similarity analysis and high-throughput screening of molecule databases. Dragon 7.0 is its latest release (2016) and calculates 5,270 molecular descriptors. It also calculates fingerprints and molecular fragments. The list of descriptors includes the simplest atom types, functional groups and fragment counts, topological and geometrical descriptors, three-dimensional descriptors, but also several properties estimation (such as logP) and drug-like and lead-like alerts (such as the Lipinski’s alert). The wide range of different approaches and theories for descriptors calculation, and the correctness and precision of their implementation are ensured by the scientific supervision of the Milano Chemometrics and QSAR Research Group of prof. Roberto Todeschini, author with dr. Viviana Consonni of Molecular Descriptors for Chemoinformatics (the most complete reference for descriptors theory).


References in zbMATH (referenced in 14 articles , 1 standard article )

Showing results 1 to 14 of 14.
Sorted by year (citations)

  1. Andrea Mauri: alvaDesc: A Tool to Calculate and Analyze Molecular Descriptors and Fingerprints (2020) not zbMATH
  2. Rodríguez-Velázquez, Juan Alberto; Balaban, Alexandru T.: Two new topological indices based on graph adjacency matrix eigenvalues and eigenvectors (2019)
  3. Todeschini, R.: Autobiography of Roberto Todeschini (2017)
  4. Cubillán, Néstor; Marrero-Ponce, Yovani; Ariza-Rico, Harold; Barigye, Stephen J.; García-Jacas, César R.; Valdes-Martini, José R.; Alvarado, Ysaías J.: Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity-variability analysis and QSPR applications (2015)
  5. Fatemi, Mohammad H.; Heidari, Afsane; Gharaghani, Sajjad: QSAR prediction of HIV-1 protease inhibitory activities using docking derived molecular descriptors (2015)
  6. Tarko, Laszlo; Putz, Mihai V.: On electronegativity and chemical hardness relationships with aromaticity (2010)
  7. Moldovan, Cristina D.; Costescu, Adina; Katona, Gabriel; Diudea, Mircea V.: Application to QSAR studies of 2-furylethylene derivatives (2009)
  8. Duchowicz, Pablo R.; Castro, Eduardo A.; Fernández, Francisco M.: Application of a novel ranking approach in QSPR-QSAR (2008)
  9. Mauri, A.; Ballabio, D.; Consonni, V.; Manganaro, A.; Todeschini, R.: Peptides multivariate characterisation using a molecular descriptor based approach (2008)
  10. Max Kuhn: Building Predictive Models in R Using the caret Package (2008) not zbMATH
  11. Turabekova, Malakhat A.; Rasulev, Bakhtiyor F.; Levkovich, Mikhail G.; Abdullaev, Nasrulla D.; Leszczynski, Jerzy: \textitAconitumand \textitDelphiniumsp. alkaloids as antagonist modulators of voltage-gated (\mathrmNa^+) channels. AM1/DFT electronic structure investigations and QSAR studies (2008)
  12. González, Maykel Pérez; Terán, Carmen; Teijeira, Marta; Helguera, Aliuska Morales: QSAR studies using radial distribution function for predicting (A_1) adenosine receptors agonists (2007)
  13. Mauri, Andrea; Consonni, Viviana; Pavan, Manuela; Todeschini, Roberto: DRAGON software: an easy approach to molecular descriptor calculations (2006)
  14. Pérez González, Maykel; Caballero, Julio; Morales Helguera, Aliuska; Garriga, Miguel; González, Gerardo; Fernández, Michael: 2D autocorrelation modelling of the inhibitory activity of cytokinin-derived cyclin-dependent kinase inhibitors (2006)