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New features
New graphical user interface (GUI)
New molecular descriptors
Calculation of hashed fingerprint
Molecular fragment analysis
Calculation also for disconnected structures
Improved analysis tools. The tools for statistical analysis in the graphical
interface have been improved, adding the visualization of the correlation
map and the possibility of coloring mark points in 2D-scatterplots and PCA
plots
Weighting schemes. Atomic properties used as the weighting schemes for
descriptor calculation can be now easily accessed through the 'Periodic Table'
form (from the 'View' menu in the main menu bar)
New script wizard, template generation, and project recovery management
Ring perception. The algorithm for the perception of rings in cyclic structures
has been revised and updated. This may lead to different values for some
descriptors (check the 'D7 descriptors with differences from the previous
version' section)
Faster implementation of correlation matrix calculation
Nitro-group standardization. The standardization procedure for nitro-groups
has been revised and updated. This may lead to different values for some
differences (check the 'D7 descriptors with differences from the previous
version' section)
Change in calculation of descriptors VR1_M, VR2_M, VR3_M in the block [7]
- 2D matrix-based descriptors (this may affect descriptor values of molecules
with multiple bond orders)
Bugfixed calculation of P_VSA-like descriptors; this could affect P_VSA like
values for molecules including atoms whose Van der Waals radii are not
defined and/or molecules with bonds whose reference bond lengths is not
defined (see the P_VSA-like descriptors page for more details). Bugfixed
introduced in Dragon version 7.0.4
Change in CATS 2D calculation; this affects CATS 2D descriptors at lag 0
(now, the algorithm follows the specifications as defined in Renner, S.,
Fechner, U., & Schneider, G. (2006). Alignment-free Pharmacophore Patterns
- A Correlation Vector Approach. In T. Langer & R. D. Hoffmann (Eds.),
Pharmacophores and Pharmacophore Searches (pp. 4979). Weinheim:
Wiley-VCH)
Verhaar baseline toxicities (block: [28] - Molecular properties) are not
calculated if MLogP < -6
Disconnected structures
Disconnected structures, such as salts, can be processed by Dragon 7.