Fly-by-Wire Chemistry

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Fly-by-Wire Chemistry
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CC Attribution - NoDerivatives 4.0 International:
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2017
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English

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Abstract
Interview with Lee Cronin, University of Glasgow, UK, recorded at the BEILSTEIN OPEN SCIENCE SYMPOSIUM (22 – 24 May 2017). Lee Cronin discusses digitizing chemistry with Carsten Kettner. Lee describes his ideas for digitizing the practical process of making molecules, by converting the synthesis information into a code which then can be used by other chemists or automated systems to playback the process and produce the molecule. By automating the parts of chemistry research that are repetitive and error prone we can free up time for researchers to allow them to be more creative and productive. Digitization will also enable chemists to make molecules that they currently are unable to make, give better reproducibility, speed up many processes and lead to more discoveries. Lee’s dream is to make complex molecules from a set of reactions using a small number of lines of synthetic code. This requires a programming approach to digitizing chemistry and will enable reactions that were previously regarded as too messy, to become optimized by robots to work using “fly-by-wire” chemistry. In biology robots are routinely used, in chemistry this is more unusual. In Lee’s opinion this is due to various factors including: cultural, safety, affordability, and flexibility (chemists are more flexible than robots). To make the most of automation, chemists need to apply a more uniform approach to their work, but this apparent limitation will allow them to do more and enable them to exchange the practical process of making molecules more efficiently. Digitization will enable personalized medicine, allow the global access to medicines, drive customization and innovation, and help discover new molecules that may have profound importance.
Keywords open science automation
Biosynthesis Chemistry Molecule Island Solvent Ocean Library (computing) Sea level Fumarsäure Process (computing) Setzen <Verfahrenstechnik> Area Potenz <Homöopathie> Molecularity Pilot experiment Walking Chemical reaction Man page Chemistry Volumetric flow rate Systemic therapy Collecting Spectroscopy Resin Yield (engineering) Chemical compound Medical history Cooperativity Thermoforming Pharmacy Stuffing
Operon Cholesterol Chemistry Molecule Cupcake Lactitol Process (computing) Setzen <Verfahrenstechnik> Annulation Chemical property Walking Formaldehyde River source Chemical reaction Chemische Industrie Electronic cigarette Wine tasting descriptors Water Systemic therapy Synthetic oil Tiermodell Chemical compound Pharmaceutical drug Pharmacy Stiffness
it's great to impress said the rescue of glasgow and what would wear the way what does vest came out its cooperation between strathclyde in glasgow two and a few other institutions on the west side of scotland to maximise sharing a student's training facility.
it's why is a vast come because of westphalia as of the scam and a webcam lady at what these cameras in edinburgh and yet and resin and trees and and harriet what i see it so you know i'm going to chemists thirty university and synthesizing the organic compounds so using robots. and serve so you are really a at say a fan form making chemistry from the workbench to to databases or so detainees it to digitise asian or four data is the key word and or so. what's a lot of work flow so in terms of digitizing chemistry what what i wanted to try and do is to take his chemistry really practical and chemists are actually working on the bench and using the skills to make molecules are like a mean almost like a cook so the work flow is really not to make a database of molecular codes all struck. others but to find out how i can digitize the practical process of making molecules put that into a code and then allow that code to be used either by another human being elsewhere another expert or semi automatically by a robot to the work flow would be to record the process of the chemistry and the outcomes to then the kind of history. will that in some way and then to give that and a format that can be used by the chemist all the automated system to play back this process and then to produce the molecule yeah but can be he have a lot of stuff lot of research just doing this these things by hand with this will baltics mean that you were to the subsidy. you would a lot of hands and the the warring stuff is done no words and what is to then done by the campus where the scientists argue that that's a really important question so the my vision is i mean obviously we want to upgrade the experience of the researcher so the researchers are very highly trained we spend a lot of money training them yet in. the chemistry lab me maybe make them do quite manual work for many hours per day so the idea by automating the bits that our era prone and repetitive we can get research to focus on new targets may be starting to think about how to develop new techniques that are maybe new to the chemist probably most exciting to me. build molecules that the chemist was beyond reach right now so the the average organic cameras can do fantastic chemistry but they get tired and if the automation can allow them to go further to reproduce in high yield what they need to make to maximise their time than they can discover more and i think you agree with me there's. last chemical space only in the law in the last few hundred years the chemical library in the number of my molecules that really is quite small compared to the this space available so the chemist is never going to be redundant that is going to be made out to explore much more exciting space. i see so this would also mean that all of you the robots more must complies of the the whole bunch of two boxes you have handy as a canvas i mean. they a collection of of methodology some techniques and i also guess that's this number is more or less was twisted which is of the toolbox and then you'll you build your your compounds a new compound and the old what needs to have all these techniques on incorporated don't they. some degree but i think there's a number of steps i mean all the way out what we're not proposing to do is to replace a researcher want to give the researcher at the level of automation so they can reproduce and discover and also may be due spectroscopy in a slightly new way to make decisions and speed up the decision making process so is. not just about entire automation is about shifting the view from rather than working out what solvent stay use for the synthesis maybe to workout can i now turn my buy products into products whereas before you want to minimize buy products now one idea of going migrants like let's just material actions that give maximum number of provide products and. it was like what made him a basic make the biggest mess we can and then by almost like using kind of like a chemical autopilot to say right we want this by product let's focus on optimizing that's two hundred percent decrease in the others and they write down that want to go in at one go to the next by product and so if we can generate if we can make reactions or investor. it reactions well classically ignored because it's a messy but by using computer controlled we can basically focus on make them purer than we have many more options so i think it using automation is not about just replacing is about going to those areas of chemical space that the only human being a bit like a fly by wire aircraft's america. signs now are so fly by wire if you took the computer away they would fall out the sky because the pilot cannot make the enough just once so can i have flying by why chemistry can we just invented a new term and radiohead had to apply violent we come up with the paper in your the occasion the ocean target for example the idea so i am doing so. pricier that and the use of robots in the chemical the is more this unusual mia and mobile adjusts a new form the bonekickers islands as it suits its normal because certain can we place the easy borings work so why is it that unusual in chemical them laps i think there are a number of. reasons probably the first one is cultural and people are used to having power over their fumarate and organizing themselves the second might be safety.
biological operations although they can be unsafe that tend to be no in water that nothing's going to explode there's no talks issues of course their genetic issues there is no doors of the issues and so on that biologists used to those anyway and i think the third thing is really the chemist is may be not so comfortable. now with the the flexibility in your chemist is much more flexible than the the robot and the biologist is at the tech the techniques are developed are much more amenable to automation so i think we have to try and do is convince the chemist to adopt a more little bit more uniform approach to their chemistry. so we can help them automated but that it requires a culture change so i think the cultural shift is the biggest thing of course the next biggest thing of more importance day to day safety and and perhaps the last thing we show is finance a lot of chemical to mason is quite the same. to be quite expensive. and that's why i started to introduce the concept of a three d. printer not to three print molecules were three printers are really a cheap robot that you can then retire asked to do other things flexibly and then to last a chemist view the three d. printer is a robot you can reprogram but is much cheaper than maybe say an equivalent liquid handling system which may cost maybe hundred. times more then what does that if so affordability then comes in so i think this culture safety affordability and then being a little bit less flexible but if your little bit less flexible you can and do more. so when we talk about it digitization you also need to talk about a teacher informant. i think in the end that one entry my have is like i'm i could phone you up and give you the in cheeky for cholesterol right and you could convert that to cholesterol and and draw cholesterol and i could give you the in cheeky let's say for the alley right or some other simple looking molecule and again you could draw to say right cholesterol is clearly more. kagan annulling now if i gave you the methodology to make a molecule and look at the light number of lines of synthetic coach required to make the molecule i'm really interested in using developing reactions which make complex molecules with a very small number of lines of code and then and then going. oh well is actually harder to draw the molecule that is to draw the code to make the molecule so then what becomes more important the molecular descriptor all the code to make the molecule because of i phones you up and said please draw a picture of mike weapons or say a wedding cake is really complicated than you do it and i just gave you the recipe to make. the wedding cake you might get our i will just take the cake so i want to get a chemist to think about making the molecule not just exchanging the data format so the data for most of course important but if the data format is more digital code for making the molecule run expressing the molecule which is more efficient to use the water will for godot. families have already killed that includes another day don't want to answer a warning to have a go for the sources meeting and what your saw are looking for is a kind of assistance margin are gobbling which the largest to have something like this and this would be an option for you to twig on such a mark of language that. in corporate cemented together with the of maybe we actions and the and even the the home the results the compound you're looking for so i certainly think that there needs to be a programming approach to digitise in chemistry and we have things that went by filling in a bar a tree. the and also in collaboration with commercial providers ways of start to trigger that and there's a really interesting question about how do we develop an h t m l for chemistry and whether the market for something else it doesn't matter but the key thing is to make enable chemists to exchange the practical process of making molecules more efficiently and then you know. i was maybe collaboration will actually have commercial benefits as well so if you look at the music industry the music industry and chemists are very similar and the musicians were very wanted to hold on to their intellectual property as much as possible by their monetize and the right way to the next step for the chemical community is also to enable efficient. monetize ation and openness and bring those together the word so it's still a long way to go i guess i'm i think that the change is upon us i don't think is as long as you think but i'm has a tasting to put a time on it because whenever you do that everyone says he said he was five years. is a way i think significance will be made steps away right now the point i'd like to finish making is a digitized nation has impacted music and video and production of items dramatically the business models all there and the open access models out there i would love the chemist so basically break the barrier to allow them to allow chemistry. to be digitized and then we can look at him how mistakes were made in the in the digital revolution of other things and use that to provide personal medicine to add labeled the bottom. poorest people in the world to get access to medicine that they wouldn't get access to to drive customization innovation the chemical company to disrupt manufacturing and really the thing i want to do most is discover new molecules that may have profound importance and tell me something new about the universe.
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