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Chemia & Biochemia

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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. Actually Dragon is widely used in scientific studies as well as part of several QSAR suites.
Features
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.

 
Descriptors
Dragon 7.0 calculates 5,270 molecular descriptors, organized in different logical blocks as in the previous versions. Blocks are further divided into sub-blocks to make management, selection, and analysis of descriptors easier. Following, the summary of molecular descriptors blocks calculated by Dragon 7.0 is reported. The complete list of all 5,270 calculated descriptor is also available.
 
Block no. Block name Descriptors
1 Constitutional 47
2 Ring descriptors 32
3 Topological indices 75
4 Walk and path counts 46
5 Connectivity indices 37
6 Information indices 50
7 2D matrix-based descriptors 607
8 2D autocorrelations 213
9 Burden eigenvalues 96
10 P-VSA-like descriptors 55
11 ETA indices 23
12 Edge adjacency indices 324
13 Geometrical descriptors 38
14 3D matrix-based descriptors 99
15 3D autocorrelations 80
16 RDF descriptors 210
17 3D-MoRSE descriptors 224
18 WHIM descriptors 114
19 GETAWAY descriptors 273
20 Randic molecular profiles 41
21 Functional groups count 154
22 Atom-centred fragments 115
23 Atom-type E-state indices 172
24 CATS 2D 150
25 2D Atom Pairs 1596
26 3D Atom Pairs 36
27 Charge descriptors 15
28 Molecular properties 20
29 Drug-like indices 28
30 CATS 3D 300


 
Fingerprints
Dragon 7.0 provides the calculation of hashed molecular fingerprints.

It calculates path based and extended connectivity fingerprints (ECFP). Path based fingerprints are generated identifying all linear paths of the molecule while ECFP are generated exhaustively identifying all circular fragments grown radially from each heavy atom of the molecule.

Both fingerprint types are calculated defining a set of options like the fingerprint size, the minimum and maximum length of the identified fragments and an extensive list of atom properties to be considered in order to differentiate fragments (e.g. atom type, aromaticity, formal charge, connectivity and bond order). The full customization of fingerprints allows to obtain the most suitable solutions for any task (modelling, similarity screening etc.).

Along with the fingerprints, Dragon 7.0 also calculates the full list of molecular fragments identified in the processed dataset, and provides them as SMARTS string, together with a set of useful statistics.


 

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. Actually Dragon is widely used in scientific studies as well as part of several QSAR suites.
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.

 
Dragon 7.0 calculates 5,270 molecular descriptors, organized in different logical blocks as in the previous versions. Blocks are further divided into sub-blocks to make management, selection, and analysis of descriptors easier. Following, the summary of molecular descriptors blocks calculated by Dragon 7.0 is reported. The complete list of all 5,270 calculated descriptor is also available.
 
Block no. Block name Descriptors
1 Constitutional 47
2 Ring descriptors 32
3 Topological indices 75
4 Walk and path counts 46
5 Connectivity indices 37
6 Information indices 50
7 2D matrix-based descriptors 607
8 2D autocorrelations 213
9 Burden eigenvalues 96
10 P-VSA-like descriptors 55
11 ETA indices 23
12 Edge adjacency indices 324
13 Geometrical descriptors 38
14 3D matrix-based descriptors 99
15 3D autocorrelations 80
16 RDF descriptors 210
17 3D-MoRSE descriptors 224
18 WHIM descriptors 114
19 GETAWAY descriptors 273
20 Randic molecular profiles 41
21 Functional groups count 154
22 Atom-centred fragments 115
23 Atom-type E-state indices 172
24 CATS 2D 150
25 2D Atom Pairs 1596
26 3D Atom Pairs 36
27 Charge descriptors 15
28 Molecular properties 20
29 Drug-like indices 28
30 CATS 3D 300


 
Dragon 7.0 provides the calculation of hashed molecular fingerprints.

It calculates path based and extended connectivity fingerprints (ECFP). Path based fingerprints are generated identifying all linear paths of the molecule while ECFP are generated exhaustively identifying all circular fragments grown radially from each heavy atom of the molecule.

Both fingerprint types are calculated defining a set of options like the fingerprint size, the minimum and maximum length of the identified fragments and an extensive list of atom properties to be considered in order to differentiate fragments (e.g. atom type, aromaticity, formal charge, connectivity and bond order). The full customization of fingerprints allows to obtain the most suitable solutions for any task (modelling, similarity screening etc.).

Along with the fingerprints, Dragon 7.0 also calculates the full list of molecular fragments identified in the processed dataset, and provides them as SMARTS string, together with a set of useful statistics.


 
To learn more please visit Dragon page.