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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.

2016-07-08

New Release: FLAP 2.2.0

We are proud to announce the release of FLAP 2.2.0. Highlights include a new simple automatic WaterFLAP prediction protocol and a free energy of binding score for each water, making it quick and easy to highlight structural and displaceable waters to aid design, and FLAPdock has been updated to use the free energy of binding score when using the docking with optional waters workflow. In addition there are a large number of enhancements covering workflows from database building through to 3D-QSAR modelling, and many new 3D visualisation features. Database import, VolSurf+ descriptor calculation, and conformer generation have all been parallelised to take advantage of multi-threaded CPU. Read more about FLAP 2.2.0 here.

 

2016-02-24

European MD User Meeting 4-6 May 2016

We are pleased to announce that the European Molecular Discovery User Meeting for MetaSiteMass-MetaSite and WebMetaBase will be held during May 4-6 2016, at our location in Perugia, Italy. Come and join us to hear the latest advances in the field of Metabolism and Metabolite Identification from our development team and experts across the pharmaceutical industry.

read more information about the event here