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October 31, 2016
Polypharmacology and drug drug interactions
In the context of current demographics, with the percentage of the population age 60+ increasing and set to reach 2 billion people by 2050, the concept of drug drug interactions has become a hot topic. The increase in life expectancy comes with some challenges, as for example polymedication for chronic diseases.  With up to 40% of over 65 year olds curren...
September 15, 2015
Active Learning: a new trend in virtual screening
Virtual screening (VS) is time and resource consuming. However, VS is nowadays usually preferred by experts over classic iterative molecular design, i.e. design, synthesis, and testing. How could computer-aided drug discovery (CADD) merge the two paradigms? The answer is Active Learning.   Active Learning is nothing more than iterative synthesize...
May 11, 2015
Molecular Modeling and the Synchrotron
Last week Intelligent Pharma was invited to visit ALBA, the synchrotron of Barcelona. We attended to a workshop about industrial applications of synchrotron light for pharmaceutical companies and we spend almost the full day there: not only attending to the talks, but also visiting the facilities. We (re)discovered, during the visit, the small a...
October 28, 2014
Medicinal Chemistry in the era of Big Data
A few days ago I read an article written by Scott J. Lusher, with whom we collaborated at Intelligent Pharma some years ago. The article is entitled “Data-driven medicinal chemistry in the era of big data” and it has been published in Drug Discovery Today.   The author says that modern research is characterised by four points: i. T...
July 29, 2014
Chemical Biology and Computational Chemistry
Currently, a hot research area in drug discovery is Chemical Biology. Generally speaking, Chemical Biology uses synthetically generated molecules to study a biological system. In some sense, Chemical Biology has been around since many years, even though sometimes unrecognized. For example, since quite a long time fluorophores have been used as probes to study ...