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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.

Sept. 22, 2020, 4:42 p.m.

Practical applications for Drug Discovery 2020 WEBINARS

We would like to announce that we are organizing the Practical applications for Drug Discovery 2020 WEBINARS, from Monday 16th November to Friday 20th November.

The idea of this series of webinars is to present our solutions for Chemistry, Pharma DMPK, BioPharma, OMICS and computational chemistry and at the same time to show all the work that we have done in collaboration with some of you in the new releases on: MetaSite, MassMetaSite, WebMetabase, MassChemsite, Lipostar, LipostarMSI.

You can find the agenda here.

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