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Two Decades of 4D-QSAR: A Dying Art or Staging a Comeback?
A key question confronting computational chemists concerns the preferable ligand geometry that fits complementarily into the receptor pocket. Typically, the postulated ‘bioactive’ 3D ligand conformation is constructed as a ‘sophisticated guess’ (unnecessarily geometry-optimized) mirroring the pharma...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8156896/ https://www.ncbi.nlm.nih.gov/pubmed/34069090 http://dx.doi.org/10.3390/ijms22105212 |