Chemical informatics applies information technology to find answers to a range of questions in the field of chemistry. Researching and developing ways to - gather molecular structures, - store them, - make them searchable, - retrieve them & information on them, - categorize them, - and conduct analytics on them is a formidable challenge. The current breed of solutions address these challenges on a piecemeal approach. There is no single system that attempts to solve all the challenges. My aim is to research, develop, implement and make it accessible to all chemists.
Dear Velusamy, for my R&D Dept the first requirement should be management/prediction of viscosity from molecular structure/composition. Gianluca
#1 requirement? An end-user that actually has a clue as to what they are doing.
Dear Gianluca, Mark, & Mutasem
I appreciate you all for your feedback. Let me address each of your suggestions.
Gianluca Argentini:
- Yes, it could be possible to predict the viscosity from molecular structure. We need a good collection of molecules with their structural information and their viscosity data. This will allow us to build an analytical model (statistical or neural network) using which we can attempt to predict the viscosity of a molecule whose structure is known but viscosity is not. When we complete our chemical informatics application we will make sure this requirement is included.
Mark Crause:
- I'm guessing you are constructively sarcastic. In my opinion a successful application should constantly provide feedback to an end-user about what they are doing with any software. This includes - 1) Clues about what he/she is about to do. 2) How it can be accomplished. 3) What will be the end result. I'm a chemist and I have been developing software over 25 years. I'm confident that a chemical informatics system that's user friendly can be developed that meets the requirements of all chemists.
Mutasem Bani-Fwaz:
- I understand that you would like to search for chemicals/molecules by their chemical properties and physical properties.
- Suppose you search for all chemicals with melting point in the range of 225oF to 235oF AND blue color AND water soluble, then one of the search results should include Copper Sulfate (if it is in the database of the application).
- Secondly, let us assume you want to search for all molecules that take part in a Diels-Alder reaction. Then I would expect the application to list all the molecules that either go through a Diels-Alder reaction and all the molecules that are produced by that reaction. In addition to a step-by-step procedure on how conduct a Diels-Alder reaction.
- I believe an application with those capabilities are possible is possible to build.
Please share this with your colleagues so that we all understand the requirements of chemical scientists to build a world class chemical informatics application.
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