Molecular Design Group - Accelerate your drug discovery process.

The Molecular Design Group (MDG), Trinity College Dublin, was founded in January 2004 by Dr. David Lloyd. The focus of the group is the acceleration of the drug discovery process through the application of in-silico and traditional wet lab drug discovery techniques. MDG offers a rapid proprietary route to the discovery of lead compounds and New Chemical Entities (NCEs) utilising novel computational methods. This will shorten lead-to-drug timelines, and reduce compound attrition rates, thus addressing the bottleneck currently impeding the effective development of novel biopharmaceutical therapeutics. This will result in reduced costs, improved industry productivity and increased number of NCEs for progression through clinical trials.Our core computational efforts are in the areas of virtual high-throughput screening (VS) in conjunction with structure-based (SBDD) and ligand-based drug design (LBDD) approaches, to rationally design small molecules, for the modulation of therapeutically relevant biological targets. Our screening platforms have been previously validated and optimised towards the retrieval of small anticancer molecules for members of the nuclear hormone receptor family and GPCRs, however, they are readily applicable to other targets (e.g. Kinases, Ion channels).


Although the top pharmaceutical and biotechnology companies invest significant funds into internal R&D efforts, the discovery of viable new chemical entities is not progressing. Attrition rates of drugs in the pipeline have increased considerably. Outsourcing technology helps biotechnology and pharmaceutical companies internalise management effort and importantly, is a means to achieve cost reductions. Of the 44 pharmaceutical products generating 'blockbuster' sales in 2000, 33 will lose patent protection in the US before 2007, exposing approximately $45.5bn of US ethical revenues to generic competition. Validated technologies which can enhance the success rate of lead generation (currently 1 in 5000 compounds), shorten the discovery to market timescale (currently ~12 years) and cost (approximately 1 billion dollars per drug) will undoubtedly serve to prolong patent grace.

Technology Description

The MDG utilises virtual high-throughput screening in conjunction with SBDD and LBDD approaches, to rationally design small molecules for the modulation of therapeutically relevant biological macromolecules. In the case of target-driven screening, docking & scoring calculations on a database of molecules (>millions) automatically prioritises those molecules judged most likely to bind to the protein of interest. In the case where 3D information about a target is unknown, the MDG employs homology model construction techniques to permit docking. LBDD can also be carried out in the absence of specific target structural information, to identify compounds with similar physical and chemical traits to known ligands and to develop apharmacophore model comprising of these features. SBDD and LBDD bypass the need to utilize HTS to physically assay millions of molecules and focuses experimental work into more lead-like regions of chemical space. Finally, advancing from 'hit' to lead is also made possible through application of validated proprietary software, which automatically integrates LBDD and SBDD to design and cross-dock pharmacophore- or target-focused de novo generated virtual combinatorial libraries.

Competitive Advantage and IP Status

This process will lead to drug candidates whose properties are better understood, have less side effects and come to market in a reasonable time. Productivity is increased, and processes are streamlined.There is currently no other validated commercial software that automatically integrates SBDD and LBDD for the drug discovery process.
MDG possess:
  • A variety of both commercial and proprietary validated VS software and algorithms.
  • Comprehensive knowledge of both SBDD & LBDD techniques. Access to numerous vendor chemical and in-house enumerated combinatorial libraries.
  • The in-house expertise to synthesize and biologically evaluate the predicted active compounds - most commercial ventures cannot provide experimental confirmation that a molecule judged to be active from computer-aided drug design actually hits the protein of interest.
  • Access to supercomputing facilities ensuring scalability, time efficiency, and reduced computational overheads.

    Type of Business Sought

    MDG is interested in strategic alliances and collaborative opportunities for the drug discovery process.

    Principal Investigators:
    Dr David Lloyd, Molecular Design Group,
    School of Biochemistry and Immunology, Trinity College, Dublin 2,

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    TCD is the owner of all IP. EI Bio works in partnership with TCD to commercialise the technology.

    EI Bio is building the lifescience and food sectors through the strategic commercialisation of research in Ireland