8/17/2019 Changes From Dragon 6 to Dragon 7

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Changes from D6 to D7

Dragon 7 allows the calculation of molecular descriptors for disconnectedstructures, such as salts. Dragon 7 offers new molecular descriptors (now atotal of 5270 divided into 30 logical blocks, hashed topological fingerprints,

molecular fragment anal!sis and new features for descriptor calculation andinput molecule management. "ugfi#ing and improvement of the algorithms

guarantee more efficient calculation performance and accurac!.

New features 

• $ew graphical user interface (%&'• $ew molecular descriptors• alculation of hashed fingerprint• )olecular fragment anal!sis• alculation also for disconnected structures

•

'mproved anal!sis tools. *he tools for statistical anal!sis in the graphicalinterface have been improved, adding the visuali+ation of the correlation

map and the possibilit! of coloring mark points in 2Dscatterplots and -plots

•

/eighting schemes. tomic properties used as the weighting schemes fordescriptor calculation can be now easil! accessed through the -eriodic *ableform (from the 1iew menu in the main menu bar

• $ew script wi+ard, template generation, and proect recover! management

Bugfixing and algorithm improvement 

•

ing perception. *he algorithm for the perception of rings in c!clic structures

has been revised and updated. *his ma! lead to different values for somedescriptors (check the D7 descriptors with differences from the previousversion section

• 4aster implementation of correlation matri# calculation

•

$itrogroup standardi+ation. *he standardi+ation procedure for nitrogroups

has been revised and updated. *his ma! lead to different values for somedifferences (check the D7 descriptors with differences from the previous

version section

•

hange in calculation of descriptors 16), 126), 136) in the block 78 2D matri#based descriptors (this ma! affect descriptor values of moleculeswith multiple bond orders

•

"ugfi#ed calculation of -619like descriptors: this could affect -619 like

values for molecules including atoms whose 1an der /aals radii are notdefined and;or molecules with bonds whose reference bond lengths is notdefined (see the -619like descriptors page for more details. "ugfi#ed

introduced in Dragon version 7.0.<

•

hange in *9 2D calculation: this affects *9 2D descriptors at lag 0

(now, the algorithm follows the specifications as defined in enner, 9.,4echner, &., = 9chneider, %. (200>. lignmentfree -harmacophore -atterns orrelation 1ector pproach. 'n *. ?anger = . D. @offmann (Ads.,-harmacophores and -harmacophore 9earches (pp.

 4or more details on changes in D7 descriptors click here.

8/17/2019 Changes From Dragon 6 to Dragon 7

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New graphical user interface (GUI 

*he la!out for the graphical interface has been completel! renewed, for a

better user e#perience. *he main window has novel facilities for moleculevisuali+ation and management. 'nput molecules are displa!ed in a scrolldownsheet and can searched for b! filtering tools. licking on a molecule, the

following facilities are activated basic information on the chemical formula and composition visuali+ation of the molecular structure atom weightings values molecular matrices from which molecular descriptors are calculated list of warning messages (if an! 

New molecular descriptors

 

"lock 8 onstitutional descriptors (total number of new descriptors 8 'nformation indices  (total number of new descriptors 2 Ges

($umber of s!mmetr! classes, based on electrotopological state: rGes(elative number of s!mmetr! classes, based on electrotopological state"lock 78 2D matri#based descriptors (total number of new descriptors 57$%&sign'  (coefficient sum of the last eigenvector from the matri# ,$%)sign'  (average coefficient of the last eigenvector from the matri# ,

$%*sign'  (logarithmic coefficient sum of the last eigenvector from thematri# : Dragon implements B different graph matrices"lock 08 -619like descriptors (total number of new descriptors 0

+'$#"'ppp'w (-619like on potential pharmacophore points, where w isthe propert! defining the potential pharmacophore points and can be ?

lipophilic, - positive charge, $ negative charge, D h!drogenbond donor, h!drogenbond acceptor, ar aromatic, con conugated, hal halogen, c!c belonging to c!cles, ter terminal"lock

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Different t!pes of processing are available for molecular descriptor calculationin the case of disconnected structures. "oth molecular descriptors and

fingerprints can be calculated from disconnected structures. *he descriptorn9tructures in the block 8 onstitutional descriptors provides with the

count of the detected disconnected structures in each molecule.

 

.ingerprints and molecular fragments 

alculation of two t!pes of hashed topological fingerprints has beenimplemented in D7, namel! -ath 4inger-rints (-4- and A#tended onnectivit!4inger-rints (A4-. *he user can choose among several different options inorder to customi+e the 4- calculation. )oreover, the software generates the listof fragments  in the input molecule set: these fragments, codified b! 9)*9notation, can be visuali+ed and e#ported in two different modes.