CReM: chemically reasonable mutations framework for structure generation
Abstract Structure generators are widely used in de novo design studies and their performance substantially influences an outcome. Approaches based on the deep learning models and conventional atom-based approaches may result in invalid structures and fail to address their synthetic feasibility issu...
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| Format: | Article |
| Language: | English |
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BMC
2020-04-01
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| Series: | Journal of Cheminformatics |
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| Online Access: | http://link.springer.com/article/10.1186/s13321-020-00431-w |