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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. 2, 2021, 10:10 a.m.

Lipostar2 release

We are pleased to announce the release of Lipostar2, a new enhanced version of the Molecular Discovery software for lipidomics.

Lipostar2 is a comprehensive, vendor-neutral software for LC-MS/MS-based lipidomics (DDA and DIA), which includes a large number of features including: raw data import and peak detection, identification, quantification, statistical analysis, trend analysis and biopathways analysis.

Please check out the product page for more information about the product

Feb. 4, 2021, 1:21 p.m.

GRID 2021 Release

We are please to announce the release of GRID 2021 which is a new graphical interface to the GRID Structure-Based Design software. Users can explore binding sites using the classical Molecular Interaction Fields, or calculate new ones by sketching their own molecular probes. GRID 2021 also enables users to modify ligands and suggests which modifications are best via a fragment searching approach.

More info about GRID 2021 on the product page

Dec. 2, 2020, 10:02 a.m.

Training Workshop 14-18 December 2020

Molecular Discovery Ltd and Molecular Horizon srl invite you to our latest workshop on

"Design, Development and Commercial Release of Computational Software for Pharmaceutical Research"

to be held online from December 14th to 18th. The programme includes morning webinars accessible by anyone interested in learning the ins and outs of commercial scientific software development.

Practical tutorials will be dedicated to early stage researchers (ESRs) within the LightDyNAmics project.

The full program is available.

Please fill the registration form if you are interested in the workshop

Molecular Discovery Ltd and Molecular Horizon srl are partner organizations of LightDyNAmics, a multidisciplinary European Training Network funded by the European Commission under the Horizon Marie Sklodowska-Curie Action.

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.