Molecular Discovery is a company founded in 1983 in the UK that develops computational tools to help with drug discovery projects. They have over 20 employees including chemists, biologists, and programmers. Some of their main products are virtual screening tools, structural based design tools, descriptor calculation and modeling software, and tools for metabolism prediction. Recently, they have been working to combine experimental mass spectrometry data with their in silico prediction tools to better inform medicinal chemists and allow collaboration through a web-based system called WebMetabase.

1. Molecular Discovery Ltd
5 minutes of Fame

2. Molecular Discovery as a company:
• Founded in 1983 by Peter Goodford at Oxford University in UK
• We are now more than 20 people working in Europe. Among them chemists,
biologists and programmers.
• We still remain close to academia, two of us are university professors at
Perugia and Barcelona (UPF) Universities.
• Devoted to develop computational tools to help in Drug Discovery Projects

3. Molecular Discovery’s products:
• Virtual Screening Tools: GRID, FLAP
• Structural Based Design: SHOP
• Descriptor Calculation and Models: VOLSURF +
• Metabolism Area: Metasite, MassMetasite, WebMetabase
Since 1998 we have been working in the ADME prediction area and our VOLSURF +
Sofware can be used in absorption prediction, physicochemical descriptor calculation
and metabolism
We are the inventors of the computational concepts of Site Of Metabolism (SoM)
and our prediction tool MetaSite is the world leader in that area

4. Molecular Discovery’s products… link to
experiment:
In 2007 we realized that we could get the advance of the High Resolution Mass
Spectromety to introduce a experimental setting in our prediction tools.
Combining in the same tool:
• Mass Spec interpretation
• In-silico predictions
came to the market in 2010 MassMetaSite .

5. Molecular Discovery’s products… become
collaborative tools:
Later it came the need to combine experiments, to share the results in a more
efficient way:
- Inside the project group.
- Between different MetId groups in different sites.
- With CRO’s.
To have a system to efficiently and chemically-friendly store and mine the data.
To better and quickly communicate to/with medicinal chemists…
Two years ago we begun the project we are now putting on the market:
WEBMETABASE.

6. Molecular Discovery Ltd
5 minutes of Fame
www.moldiscovery.com