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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.

Aug. 6, 2018, 4:39 p.m.

Mass-MetaSite 3.4 released

Molecular Discovery is delighted to announce the release of a new version of Mass-MetaSite that can directly interact with the UNIFI platform from Waters corporation. This new Mass-MetaSite version can read and process data obtained from UNIFI including the non-targeted approach based on the Ion Mobility acquisition mode, HDMSE. This collaboration between Molecular Discovery, Waters and Lead Molecular Design, S.L. has produced one of the first commercial approaches for metabolite identification that takes advantage of the 3rd party API implemented in UNIFI, enabling high throughput screening and analysis of complex metabolite identification data. Users will need the new converter that can be obtained for free from Lead Molecular Design

Oct. 7, 2016, 2:59 p.m.

New Release: WebMetabase 3.2.0

We are pleased to announce the launch of the new version of WebMetabase. In this version you will find new features especially designed for metabolite identification experts including the fragmentation pathway tool or the manual editing of markushes. Moreover, full support for peptide databases and chemically aware searches has been enabled in this new version. Additionally, tools have been implemented to facilitate the sharing of data between different databases (intra-WebMetabase but also external sources). Click here to find out more.

July 8, 2016, 12:52 p.m.

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.


Feb. 24, 2016, 5:41 p.m.

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