Software
Molecular Discovery has provided software solutions and consultancy to the pharmaceutical industry for over 30 years.
We were pioneers in the field of structure-based drug design through our proprietary GRID software, characterising drugs and macromolecules in terms of their molecular interaction fields. Over time the GRID forcefield has successfully been applied to a large number of pharmaceutical related problems, resulting in the products illustrated below, all of which are based on GRID.
Our software is typically run on Linux and Windows platforms; we also have several components available for integration with 3rd Party Pipelining software.
Physicochemical properties
pKa · LogP, LogD · isoelectric point
Virtual screening & molecular design
structure-based · ligand-based · pharmacophore · water prediction · docking & scoring
Polypharmacology & pocket comparison
off-targeting · repurposing
SAR & QSAR
3D-QSAR modelling
Site of metabolism prediction
metabolic soft-spot identification
MetID · Phase I & II
hardware independent
