Accelrys Discovery Studio 3.1


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Accelrys Discovery Studio 3.1

  1. 1. Adrian’s Bio:Dr. Adrian Stevens received his Ph.D. in computational chemistry at theUniversity of Portsmouth. After his Ph.D., he spent 9 years with BioFocus, acontract research organization, specializing in small-molecule-based discoveryresearch. In this time, Adrian worked closely with a broad range of leadingPharmaceutical companies in collaborative research projects. Following justover a year at KuDOS, a company specializing in DNA-repair-based pathwaytherapeutics and a wholly owned subsidiary of AstraZeneca, Adrian joinedAccelrys in 2008. Adrian is currently the Senior Product Marketing Manager,responsible for the direction and development of the Discovery Studio product. 1
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  6. 6. Biological therapeutics are both stored and administrated at a very highconcentration.Over time, proteins can spontaneously aggregate. In nature, this is a reversiblephenomenon – but synthetic antibodies tend to do this irreversibly. 6
  7. 7. Large pharmaceutical acquisitions and mergers over the last 5-6 years include: MedImmune Inc. and Cambridge Antibody Technology (CAT) acquisitions by Astrazeneca in ca. 2006 Genentech acquisition by Roche in 2009 Wyeth acquisition by Pfizer in 2009 Genzyme acquisition by Sanofi-Aventis in 2011Target users are computational biologist and, potentially, biological formulationscientists, discovery scientists, immunologists and biologistsThe Market is Biotherapeutics within the Life Sciences industry; sspecifically,monoclonal antibodies (IgG1) 7
  8. 8. Protein therapeutics, e.g. antibodies, are becoming increasingly important.Protein aggregates more easily at high concentration. This is important,because they are both stored and typically administered at high concentrations.Predicting the aggregation propensity of a therapeutic protein is important inseveral stages of drug development: Early screening – high throughput Protein engineering on a specific target, such as humanization of an antibody Formulation 8
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  10. 10. Every day that you have to spend in formulation prior to aggregation is at a veryhigh cost. Previously, the only way you can identify the likelihood of clumpingwas through 6 – 8 weeks of experimental science. This is the first method ofpredicting aggregation that’s validated and proven.One of the FDA requirements with a new biologics for the market is showing theexperiment, but with this, you can work out at a much earlier stage whatantibodies are going to work and limit experiment time / cycles. 10
  11. 11. The speed improvement is a result of commercial software development know-how and does not result in any loss of precision or predictive accuracy. Movingfrom 24hrs to 2mins per calculation puts the prediction into near real-time studyworkflows. This is a huge benefit to the design workflow. As well as the obviousspeed improvements, the integration of the algorithm into the design workflowsaffords the commercial users significant added value. Once you know whereyour site of aggregation is, you can look at modifying the residues to reduce thepropensity. However, that could inadvertently result in reduced protein stability,or worse, loss of efficacy.By including the aggregation code into wider design workflows, like protein-protein docking, thermal and mutational stability, the user can make highlyinformed decisions on what change to make, without risking the stability orefficacy of the biologic. 11
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  15. 15. Discovery Studio is the most comprehensive software solution for Life Sciencescustomers.For Biotherapeutics customers, a fast growing market, we have led the way indelivering both classical discovery tools like homology modeling and looprefinement, through to solutions for industry-specific challenges, such asprotein binding, protein stability and protein aggregation prediction. Uniquely,DS is applicable in this market to both discovery and early stage developmentresearchers.No other product has such broad scope or extensive tools for biotherapeuticscustomers.Discovery Studio is a key application in the Modeling and Simulation pillar ofthe Accelrys Enterprise R&D Architecture. 15