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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.


14th Scandinavian Symposium on Chemometrics (SSC14)

Molecular discovery is glad to announce that the 14th Scandinavian Symposium on Chemometrics ( SSC14 ) will be held in Sardinia, Italy from 14 till 17 of June 2015.

read more information HERE


New Release: MetaSite 5.0 & Mass-MetaSite 3.0

In addition to Phase I CYP metabolism prediction, MetaSite 5.0 includes a new substate specificity and catalytic activity model for the enzyme FMO3, which plays a key role in the detoxification of xenobiotics bearing nucleophilic centres. The model allows improved design of compounds for optimal clearance.

Mass-MetaSite now facilitates analysis of peptides, supports additional hardware formats, allows additional filters in the processing of spectra, and allows batch processing to create WebMetaBase protocol instances.