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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.

STAGE 01Hit / Lead ID
STAGE 02Lead Optimisation
STAGE 03ADMET / DMPK

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

ADME modelling

pharmacokinetic properties

Site of metabolism prediction

metabolic soft-spot identification

MetID · Phase I & II

hardware independent