Better Drug Design Decisions using
Molecular Interaction Fields
Our proprietary GRID forcefield comprehensively describes molecules from the perspective of their interaction partner. From Hit Finding, through Lead Optimisation, to Pharmacokinetic and Metabolism prediction, using Molecular Interaction Fields has been demonstrated to be highly effective in all aspects of Drug Discovery.
Lead Hop to different scaffolds to improve chemical diversity and intellectual property. Find Hits that complement receptor interaction fields. Combine with statistical approaches to understand which field regions are more critical for your target. Explore the hydrophobic and water interaction fields to model solubility and permeation. Use receptor complementarity combined with chemical reactivity for metabolism prediction.
WebMetabase 3.0 and Mass-MetaSite 3.2.0 release
We are glad to announce that Mass-MetaSite 3.2.0 and WebMetabase 3.0 are now available. The new autoprocess tool in the Mass-MetaSite Batch Processor more easily connects both programs, and new acquisition methods have been added. The treatment of multicharged ions has been improved, filters in the lists of experiments have been added, the ability to use calibration lines for quantitation experiments… and many other new and practical features that you can find on the Mass-MetaSite and WebMetabase pages.
FLAP 2.1 release
We are happy to announce the release of FLAP 2.1. This release contains an enhanced approach to docking with optional water molecules predicted by WaterFLAP, including a water displaceability score and identifying bridging waters. Additionally, many incremental improvements have been made to the graphical interface including a streamlined protein preparation workflow, better water handling and subset selection, hydrogen bond display, residue labelling and improved sequence viewer, a virtual screening workflow using FLAPdock, and bookmarking of selected compounds for further analysis and export.
Read more about FLAP 2.1 here