what is new
download Golpe 4.5 (Irix -SGI)
(Generating Optimal Linear PLS Estimations) is the state of the art
chemometric toolbox for 3D QSAR. Designed and implemented by the
same people using it in practical scientific work, implements
everything it is needed to build, validate and interpret 3D QSAR
GOLPE incorporates the FFD GOLPE variables
selection method, but GOLPE is much more than just variables
- PCA and PLS models
- Cross-validation using LOO, LTO, random groups, etc...
- Advanced data pretreatment, including zeroing, minimum sd, autoscaling,
Block Unscaled Weights, removal of variables with skewed distribution,
- Grouping of variables using Smart Region Definition.
- Nearly every kind of plot you can conceive: 2D, 3D and Grid
plots, histograms and the revolutionary 2D-3D active plots. Any
number of plots can be viewed simultaneously.
- Imports structures in PDB, GRID kout, SYBYL mol2, Insight car,
etc.... Imports SYBYL, GRID and Spartan field data. Also import
AMBER ANAL output for COMBINE analysis.
- Produces output in RGB, PostScript and HPGL formats. Contours
can be exported as SYBYL cnt or Insight grd files.
- Prepared for handling large datasets. Up to 500.000 variables
and 100.000 objects. Really fast model building and validation.
Version 4.5 incorporates many
improvements and new features:
- New Grid plots. Data can be represented as symbols, contours
and solid or transparent surfaces. Levels can be defined
interactively. Full control over the colors of the data and the
- The new Grid plots can import and manipulated molecular
structures directly. Support structures in format mol2, pdb,
car, kout and cssr. Multiple structures can be imported using
drag&drop (imports up to 100 structures in a few seconds).
- Molecular structures can be presented as wireframe, sticks,
ball and stick or CPK models and colored by atom type, by a
color selected by the User or by properties.
- Support of SGI stereo hardware.
- Output in Inventor format. The output can be pasted right
into SGI Showcase and edited interactively or converted to VRML
to create interactive graphics which can be incorporated in any
WEB for visualizing in Internet or intranets without the use of
- Many bug fixes and code speedup.
- The molecular fields can be filtered using the proximity of
the nodes to a template structure. Regions containing no
information or disturbing field values can be easily removed.
- Improved GUI. Thank to the suggestions of many Users GOLPE is
now much more intuitive and easy of use.
- Improved Installation Tools. Your version of GOLPE can be
updated to version 4.5 in few seconds. No new keys required.
- Use of tear-off menus and persistent dialogs to avoid
Please visit the link to the screenshots
and to the on-line
manual to see a more detailed description.
GOLPE 4.5 runs on
SGI workstations with MIPS 2
CPU's (MIPS R4000 or higher) and version 6.2 or higher of the IRIX
Support of MIPS R3000 CPU's and IRIX 5.x
has been discontinued.
GOLPE is distributed worldwide by MIA S.r.l. Since CoMFA
is a methodology patented by Tripos
Inc., GOLPE can be distributed only to TRIPOS customers with a
valid license for the SYBYL modules QSAR and Advanced QSAR.
If your position complies with that binding requirement, please click
here for downloading Golpe 4.5 (Irix-SGI), unpack the compressed
archive file and proceed with the installation following the instructions
contained in file "install.pdf".
If you want to know more about the contractual conditions of the GOLPE license you can download
a copy of the commercial and academic licenses, either in HTML or
in PDF (Acrobat 3.0) format. If you have any doubt, please contact
on the thumbnail to see a full size image. Due to the high image
compression used the quality of the pictures is lower than the real
||GOLPE uses a Motif graphic user interface. All the
operations are performed using intuitive graphic controls (menu
panes, buttons, slides, etc...). Version 4.5 is integrated into
the Silicon Graphics Indigo Magic environment.
||Complex operations, like variable pretreatment are
performed using an integrated tool in which single operations
can be chosen from a palette and applied sequentially to the
|GOLPE can import a large variety of structure
formats. Many structures can be imported at the same time simply
dragging the icons from a folder and dropping them into the
Structures can be presented as wireframe,
sticks, CPK models, etc... . Molecules can be colored by atom
type or different colors can be assigned to different
|GOLPE produces more than 40 different plots:
2D, 3D, grid plots, etc... They have been carefully designed to
highlight the information that you need.
the compounds can be colored by their activity, by their
chemical type, etc... They can be represented as numbers, as
names or as geometrical objects (points, crosses, cubes,
||Grid plots are important to show the results
of the analysis on the real space around the molecules.
can present those results as solid or transparent surfaces,
isocontours or with symbols (crosses, cubes, spheres) which take
different sizes according to the values.
||Isocontours can be produced with a single
mouse click. The level of contour can be modified interactively
for positive and negative values.
Contours can also be
exported to your favorite molecular modeling software (SYBYL and
||Look to the PLS weight plot on the left of the figure. Can
you guess the identity of the variables more directly related
with the activity?
Now it is simple!
Surround the area
you want to individualize in any 2D plot and those variables
will be highlighted in a grid plot.
|GOLPE answer the questions you always wanted to ask: why
the model predict compound (ihydan) to be more active than
Simply click with the mouse over those two
compounds and see the interaction responsible of those