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Chemical space exploration: how genetic algorithms find the needle in the haystack
We explain why search algorithms can find molecules with particular properties in an enormous chemical space (ca 1060 molecules) by considering only a tiny subset (typically 103−6 molecules). Using a very simple example, we show that the number of potential paths that the search algorithms can follo...
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| Autori principali: | , , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
PeerJ Inc.
2020-07-01
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| Serie: | PeerJ Physical Chemistry |
| Soggetti: | |
| Accesso online: | https://peerj.com/articles/pchem-11.pdf |
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