www.freechemical.info

338 Database entries



Dragon


Ratings:    3  votes
Please vote:   

OS: Linux, Windows





Dragon is the world-wide most used application for the calculation of molecular descriptors. Its new version, Dragon 7.0, provides an improved user interface, new descriptors and additional features such as the calculation of fingerprints and the support for disconnected structures.

Molecular descriptors: Dragon calculates 5,270 molecular descriptors, covering most of the various theoretical approaches. 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).

User interface and batch calculation: Dragon provides an easy-to-use and intuitive graphical user interface (both on Windows and Linux platforms) and a command line interface, useful for the batch processing of large datasets.

Fingerprints and molecular fragments: Dragon now provides also the calculation of hashed molecular fingerprints, fully customizable with several parameters, along with the generation of all molecular fragments used in the fingerprinting procedure.

Analysis tools: the graphical user interface provides advanced tools to analyze the calculated descriptors (extended univariate statistics, pair-wise correlation, principal component analysis) and the possibility of importing user's defined variables (like available experimental values) and perform analysis on the merged set of calculated descriptors and user's variables.

Disconnected structures: starting from version 7.0, Dragon allows the calculation of descriptors also on molecules with disconnected structure (e.g. salts, ionic liquids), providing different theoretical approaches to extend descriptors algorithms on such structures.


Link: https://chm.kode-solutions.net/products_dragon.php


webmaster@freechemical.info