Sneak peek at Forge V10.5

New versions (V10.5) of Forge™ and Torch™  are due out next month. This release offers new science and functionality and plenty of improvements that significantly enhance both applications. Below is a sneak peek at some of the new functionality in Forge.

Pharmacophore constraints in alignment

In this release of Forge we have included the new options to constrain the alignments using specific pharmacophoric features. As in Blaze, constraints (e.g., DonorH, Acceptor, Cation, Anion, covalent center) can be added to reference molecules and must be matched in the alignment or a penalty will be applied to the score. Pharmacophore constraints will be useful in those cases (such as specific kinase targets or metal chelators) where explicit interactions dominate the alignments.

Alignment

Molecule alignment is significantly improved in V10.5. New and enhanced functionality include:

• Improved substructure alignment algorithm
• New capability to specify the substructure you wish to match by writing a SMARTS pattern
• New alternative similarity metrics
• New individual field similarity weighting
• Improved field and pharmacophore constraints editor, to define field and pharmacophore constraints and add specified field points in the desired position in 3D.

The result of all these improvements will be significantly improved generation of alignments that match your expectations without manual interference.

Conformation explorer

Molecular conformations are central to what we do. We think that our conformation hunter does a good job of generating a diverse range of energetically accessible conformations. However, we wanted to give you the opportunity to more easily explore the conformations of your molecules, enabling you to interact with and edit the populations.

The conformation explorer is a new tool in Forge for visualizing and analyzing conformation analysis results. Within the conformation explorer you can:

• Visualize all the conformations created for each molecule in your Forge project
• Delete unwanted conformations
• Calculate and plot distances, angles and torsions
• Calculate the CSD torsion frequency for all rotatable bonds
• Filter conformations by energy, CSD torsion frequency and calculated distances, angles, torsions
• Smart coloring of conformations includes coloring by energy and by CSD torsion frequency.

Figure 1: The conformation explorer in Forge. Rotatable bonds are colored and labelled by CSD torsion frequency.

Contact us to register for a free evaluation of Forge V10.5.