An updated MoKa package is immediately available for download. Several minor problems were found and fixed, so it is a recommended upgrade for all users.
For more information, be sure to check the page of changes .
We would like to introduce MoKa for the pKa prediction of organic compounds.
25000 training pKa values. Accurate to 0.4 log units and customizable with your in-house data. MoKa lets you graphically profile your compounds, as well as normalize or enumerate a million compounds per hour. MoKa is the most advanced pKa prediction suite available today
Don’t get caught using the wrong tautomer or protonation state again!
A new version of the SHOP programme is available. The version 2.0 introduces a new concept of scaffold search based on the complementarity with a receptor binding site. This version also includes a new virtual reaction utility, which allows building ad-hoc fragment databases in a very simple way. The speed of operation, the graphics interface and the memory management were also largely improved.
More informations in the project page.
An updated version of the Shop programme is available. This release fixes few issues related to error tracking and reporting; a sample database is also provided. Distribution packages for Linux and Windows are available from the download page.
We are proud to announce the immediate availability of a brand new software for scaffold hopping.
Please, have a look at the main Shop page for more details. Distribution packages for Linux and Windows are available from the download page.
An updated version of the MetaSite programmes has been released. This release introduces several improvements both in the GUI and command line applications. Please, see the CHANGELOG page and the User Manual for details. Distribution packages for Linux, IRIX and Windows are available from the download page.
An updated version of the MetaSite programmes has been released. This release fixes a few minor issues with the conformational sampling and introduces a few improvements in the fragment recognition routines. Distribution packages for Linux, IRIX and Windows are available from the download page.
A new release of the MetaSite programme is available for download. Various usability features have been introduced: 2D depiction of the imported substrates is now supported, together with direct printing of the predicted sites of metabolism. Also, it is now possible to export the predicted results as SD files.
Installation packages for IRIX, Linux and Windows platforms are available from the download page.
An updated version of the MetaSite programmes has been released. Distribution packages for Linux, IRIX and Windows are available from the download page.
