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Creating knowledge- rich value from data


Small molecule chemistry R&D is a relatively traditional subset of Scientific Computing World. Daria Torp looks to see if there is change ahead


A


dvanced Chemistry Development (ACD/Labs) shares this 20th anniversary with Scientific Computing World, having been established in 1994


with a handful of chemistry-focused soſtware applications. Our focus and product portfolio have changed to reflect customer demands such as improved productivity, knowledge retention, broader global access to information, and an overall need for faster chemistry discovery and insight. Computing devices have become an integral part of the chemistry research and development process and are no longer viewed as a panacea, nor a threat. Te business environment is demanding


and increasingly global, a trend likely to continue. Twenty years ago, customers used our predictive modelling soſtware to help with insight; and to eliminate erroneous directions by, for example, predicting the physicochemical properties of future drug candidates that might adversely affect product bioavailability. While still relying on various predictive models and interpretative/analytical tools, customers are


The ACD/Spectrus platform provides an environment for processing, analysis, and interpretation of multi- technique, multi-vendor analytical data; stored in chemical context for instant re-use


now also demanding instant access to existing knowledge to drive decisions. Scientists and their organisations want real-time access to their colleagues’/partners’ findings whether they are down the corridor or overseas. Easy access


to legacy problem-solving is also a valuable resource for more efficient science. Similarly there is a growing demand for


intelligent ‘silent automation’ to remove non- value added tasks. Scientists complain they have no time to be inventive and insightful under the barrage of tedious routine duties. ACD/Labs’ recent Symposium on Laboratory


ACD/Percepta delivers data mining, visualisation, and decision-support for scientists that exploit chemical property information to drive project


12 SCIENTIFIC COMPUTING WORLD


Intelligence brought together scientists from various industries, and automation was a hot topic. Chemists from GlaxoSmithKline, Eli Lilly, AstraZeneca, and Lexicon Pharmaceuticals chaired a panel discussion on Automated Structure Verification (ASV). Tis technology automates the process of chemical structure verification/confirmation by combining automated processing of data and knowledge-driven interpretation, to evaluate the match between a chemical entity and acquired spectral measurements. ASV has been employed to evaluate the quality of outsourced or commercially available synthetic building blocks (a problem that has gained widespread attention in recent years) and is useful in reducing the heavy burden of routine spectroscopic data interpretation in analytical labs. Te panel agreed this technology is


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