Mapping Ligand-Shape Space for Protein–Ligand Systems: Distinguishing Key-in-Lock and Hand-in-Glove Proteins

Autor: Stephen J. Messham, Andrew G. Leach, Steven J. Enoch, Francesco Coppola, Alhusein Hussin, Joanna Zarnecka, Alexander G. Dossetter, Iva Lukac, Edward Jolyon Griffen

Publikováno v: Zarnecka, J, Lukac, I, Messham, S J, Hussin, A, Coppola, F, Enoch, S J, Dossetter, A G, Griffen, E J & Leach, A G 2021, ' Mapping Ligand-Shape Space for Protein–Ligand Systems: Distinguishing Key-in-Lock and Hand-in-Glove Proteins ', Journal of Chemical Information and Modeling, vol. 61, no. 4, pp. 1859–1874 . https://doi.org/10.1021/acs.jcim.1c00089

Many of the recently developed methods to study the shape of molecules permit one conformation of one molecule to be compared to another conformation of the same or a different molecule: a relative shape. Other methods provide an absolute description

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::515c84726601ca7c0aee31bc2f504ff1
https://doi.org/10.1021/acs.jcim.1c00089

Turbocharging Matched Molecular Pair Analysis: Optimizing the Identification and Analysis of Pairs

Autor: Stephen A. St-Gallay, Andrew G. Leach, Judith C. Madden, Edward Jolyon Griffen, Joanna Zarnecka, Iva Lukac, Steven J. Enoch, Alexander G. Dossetter

We have applied the two most commonly used methods for automatic matched pair identification, obtained the optimum settings, and discovered that the two methods are synergistic. A turbocharging approach to matched pair analysis is advocated in which

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::37869003f253c16ad94cd23feddcca96
https://researchonline.ljmu.ac.uk/id/eprint/7282/1/JCIM_accepted_version.pdf