!20151203  Are all future battery patents KSR-predictably obvious?

---    Are all future battery patents KSR-predictably obvious?

      In my theme of the coming conflict between drug discovery tools, and KSR's nonsense, here is yet another paper, just out this week, that illustrates well this coming fight:
High throughput pKa prediction [KSR???] use semi-empirical methods
Jan Jensen, Dept. of Chemistry, Univ. of Copenhagen
http://arxiv.org/pdf/1512.00701.pdf.
First, let's take a look at the abstract:
A large proportion of organic molecules relevant to medicine and biotechnology contain one or more ionizable groups, which means that fundamental physical and chemical properties (e.g., the charge of the molecule) depend on the pH of the surroundings via the corresponding pKa values of the molecules. As drug and material design increasingly is being done through high throughput screens [Greg note: obvious to do by a PHOSITA], computational pKa predictors are increasingly found to fail because they are being applied to parts of chemical space for which experimental parameterization data is lacking. We propose to develop a pKa predictor [KSR???] that, due to its quantum mechanical foundation, is more generally applicable but still fast enough to be used in high throughout screening. The method has the potential to impact virtually any biotechnology design process involving organic molecules as we will demonstrate for metabolic engineering and organic battery design.

      Question then. Are any useful designs that result for this tool - the predictable outcome of the use of these tools by PHOSITAs? Let's take a look at one example from the article (top of page 5):

WP3b: Computational design of organic molecules for an aqueous flow battery. Replacing expensive redox-active metals in aqueous flow batteries with abundant, carbon-based molecules, such as quinones, can dramatically lower the cost of electricity storage, because they can potentially be sourced from biological sources. Identifying suitable organic molecules is therefore a high priority and a significant challenge given the vast size of chemical space to be explored. For example, Aspuru-Guzik has lead efforts to computationally screen over 3.5 million molecules using a specialized distributed computing framework to compute the 30,000 CPU years expended. As with WP3a, many of the compounds in the study contain ionizable groups whose charge state greatly influences the computer properties. Thus, in collaboration with Aspuru-Guzik, we will interface our SQM-pKa prediction approach with these high throughput calculations in order to predict the protonation state at a relevant pH vlues, and conversely to predict the effect of pH on the redox properties.

      So if they find some organic molecules to make a better battery, and try to patent, why can't the examiner reject with the simple argument that "What you did was the obvious result of PHOSITAs using their skills and their tools?". This coming clash between automated design and KSR is going to get worse and worse, and even worse if we allow 103 policies to be established by technologically and scientifically ignorant judges.

      I mean, will companies start having to have their R&D done by those NOT skilled in the art, so when the PTO objects: "With drug design tools, it would have been obvious for a PHOSITA to make the invention.", you can respond "Our invention is so unobvious to PHOSITAs and their tools that it took a non-PHOSITA to make the discovery." That's one bizarre outcome of KSR - don't use PHOSITAs. Apparently the CAFC and Supreme Court want R&D departments to be as technologically ignorant as they are.



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Greg Aharonian
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