Protein–ligand interfaces are polarized: discovery of a strong trend for intermolecular hydrogen bonds to favor donors on the protein side with implications for predicting and designing ligand complexes
Understanding how proteins encode ligand specificity is fascinating and similar in importance to deciphering the genetic code. For protein–ligand recognition, the combination of an almost infinite variety of interfacial shapes and patterns of chemical groups makes the problem especially challenging....
|Published in:||Journal of Computer-Aided Molecular Design : Incorporating Perspectives in Drug Discovery and Design, Vol. 32, No. 4 (2018), p. 511-528|
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|Item Description:||The online version of this article ( https://doi.org/10.1007/s10822-018-0105-2) contains supplementary material, which is available to authorized users.|
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Journal of Computer-Aided Molecular Design : Incorporating Perspectives in Drug Discovery and Design, Vol. 32, No. 4 (2018), p. 511-528