Working smarter with predictive science

Published: 18-Mar-2013

Optimising a molecular lead series is a critical step in transitioning initial hit compounds from screening into potent, selective and bioavailable agents suitable for progression to preclinical development and eventual consideration as candidate drugs. Advanced modelling and simulation solutions for both small molecule and macromolecule-based drug design can help to investigate and test hypotheses in silico prior to costly experimentation, thus reducing the time and expense involved in bringing new drugs to market

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Developing cures for today’s complex diseases with ever-decreasing budgets yet stricter regulatory requirements requires drastic optimisation to avoid late failures. Accelrys looks at how predictive science tools have evolved and are now delivered directly to drug discovery teams.

The past decade has seen profound and far-reaching changes in the pharmaceutical industry. In part, these changes have been driven by concerted attempts to accelerate successful new medicines to market by applying critical lessons learned during late-stage clinical trial failures to early-stage discovery – often referred to as the ‘fail fast, fail early’ paradigm. The looming financial ‘patent cliffs’ associated with multibillion-dollar blockbuster drugs coming off patent are also driving change and forcing pharmaceutical companies to adopt leaner, more efficient approaches to drug development.

As a result of these industry trends, many pharmaceutical organisations are fundamentally changing the way they do research. For example, many are looking to reduce costs by externalising some or all of their discovery processes. Similarly, many are restructuring research teams into smaller, more agile discovery groups. A significant number of organisations are also looking beyond small molecule drugs and considering new drug markets such as biologics that have improved patent protection. Collectively, drug design teams today must do more, with less, faster.

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