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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.

July 9, 2019, 7:52 a.m.

Lipostar User Meeting

We are organizing the first Lipostar User Meeting from September 30th to October 2nd in Bettona, Perugia, Italy.

Please find more details on our newsletter

if you are interested please contact us via email at lipostar@moldiscovery.com

Oct. 9, 2018, 8:50 p.m.

Job openings

We are looking for a Computational Chemist and a Programmer to join our team, we will publish more details about the position but if you are interested in talking with us please do not hesitate and write an email to jobs@moldiscovery.com

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.