Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0
Abstract Background Network generation tools coupled with chemical reaction rules have been mainly developed for synthesis planning and more recently for metabolic engineering. Using the same core algorithm, these tools apply a set of rules to a source set of compounds, stopping when a sink set of c...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2017-12-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | http://link.springer.com/article/10.1186/s13321-017-0252-9 |