Cresset has announced the release of Forge V10.3. This major new release includes significant enhancements to the science, visualization, and integration of Forge, the computational workbench for ligand-based drug design, including significant enhancements to Activity Miner.
“Activity Miner has been a huge hit since its release as part of Forge last year,” says Dr Tim Cheeseright, Director of Products at Cresset. “Customers have found it invaluable for finding and understanding critical activity cliffs in the SAR landscape. In response to customer requests we have now added selectivity cliffs - the use of multiple activity parameters to look for changes that disproportionately change one activity relative to another.”
“Even though independent tests show that our performance is one of the best, we have still made improvements,” says Dr Mark Mackey, CSO at Cresset. “Forge V10.3 includes improved conformation hunt settings that give significantly fewer, lower energy conformations, enabling you to find the correct alignments even more reliably.”
Major highlights of Forge V10.3 include:
• Find and understand structure-selectivity relationships in Activity Miner
• Perfect the design and activity profile of new molecules using 3D-QSAR models for both primary and secondary activities
• Rapidly analyze large datasets by connecting Forge to cloud or local cluster resources to perform calculations using the Cresset Engine Broker module
• Create detailed pharmacophores from diverse ligands using the integrated FieldTemplater module
• Find new chemical intellectual property using Cresset’s Blaze for ligand-based virtual screening directly from users desktop
• Manipulate complex data within Forge using the new Column Script Editor to automatically modify or calculate molecular properties in the data table.