A multi-reference poly-conformational method for in silico design, optimization, and repositioning of pharmaceutical compounds illustrated for selected SARS-CoV-2 ligands
Background This work presents a novel computational multi-reference poly-conformational algorithm for design, optimization, and repositioning of pharmaceutical compounds. Methods The algorithm searches for candidates by comparing similarities between conformers of the same compound and identifies ta...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
PeerJ Inc.
2022-11-01
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| Series: | PeerJ |
| Subjects: | |
| Online Access: | https://peerj.com/articles/14252.pdf |