AI Article Synopsis
- Synthetic chemistry faces challenges due to the difficulty in synthesizing certain molecules, inaccuracies in existing literature, missed reaction opportunities, and the complexity of determining molecular shapes.
- The proposed approach involves computational analysis that focuses on simplified reactivity rules to explore numerous potential reaction pathways.
- This method uses computational filtering to identify the most promising pathways and predict potential products effectively.
Article Abstract
Synthetic chemistry is hard because some reasonable looking molecules cannot be made, because there are errors in the chemical literature, because it is easy to miss reaction possibilities and because even the shape of molecules is very difficult to determine. We propose an approach to the computational analysis of reactions that tries to circumvent these difficulties, by restricting the analysis to simple rules for reactivity that can generate a large number of competing pathways. This huge ensemble is filtered using computational methods to pick out the most likely pathways, and to suggest possible products.
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| http://dx.doi.org/10.1007/s10822-007-9120-4 | DOI Listing |
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