A new Pentacle release is available. Version 1.0.6 fixes a small bug in the ASCII export procedure from some 2D scatter plots and introduces a more rational way of updating the 3D graphics when the user changes the selection of molecules or variables.
Version 1.0.6 output files are 100% backward compatible with 1.0.5.
Many thanks to Giuseppe Ermondi, Hugo G. Theran and Roy Vaz for the reports and useful suggestions
Build 3D QSAR models in minutes. Align structures automatically to aid 
model interpretation. Screen databases to find similar compounds.
Using GRID Molecular Interaction Fields, Pentacle calculates the unique alignment independent GRIND and GRIND2 descriptors, and supercedes the older Almond software. In combination with advanced chemometric tools, 3D QSAR models can be built and validated in a few minutes, allowing users to identify the most important moieties in the dataset.
Pentacle improves upon Almond in every way; the interface guides novices through the model building process while allowing experts the ability to fine-tune parameters, the AMANDA algorithm is an automatic and more representative sampling of the GRID MIFs, and the CLACC descriptor encoding guarantees that specific descriptors selected for each structure in a series are consistent, allowing structural alignment and better interpretation of the final model.
A new, improved, MetaSite package is immediately available for download. Some bugs were fixed in this release so we recommend this upgrade to all users.
An updated VolSurf+ package is immediately available for download. Several minor problems were found and fixed, so it is a recommended upgrade for all users.
Get it from the project page.
We are proud to announce the immediate availability of the next major release of our pKa modelling software, MoKa 1.1, featuring:
- New and improved pKa prediction models
- Improved tautomers enumeration code, with abundance estimation
- LogP and LogD calculation including:
- LogD calculation with user defined LogP values
- LogP calculation with user defined LogD value
- Improved 2D structure layout
- Interactive 2D structure editing
- Rename structures by SD attribute
- Improved mol2 parsing
Improved robustness, ease of use, and integration with Accelrys’ Pipeline Pilot complete the feature set.
Download MoKa now!
