Computational Drug Discovery and Design
it is very hard to obtain experimentally solved structures of GPCR multimers. Currently, the GPCR-OKB database holds information ...
Recently an extensive benchmark study was carried out, evalu- ating most of the currently available protein–protein docking pro- ...
able to consider this change in conformation (seeNote 2). The obtained results indicate that protein–protein docking should be u ...
rotamer trials of the residues, and moved back together). Next, it samples and scores different interfaces, using a function tak ...
6 Advantages and Disadvantages of Protein–Protein Docking The examples of PPD studies described above show that the method can b ...
8 Notes In case of proteins undergoing significant conformational changes upon binding, sampling of available conformational sp ...
Acknowledgments The chapter was developed using the equipment purchased within the project “The equipment of innovative laborato ...
Zacharias M (2003) Protein-protein docking with a reduced protein model accounting for side-chain flexibility. Protein Sci Publ ...
Suzuki Y (2017) Predicting receptor function- ality of signaling lymphocyte activation mole- cule for measles virus hemagglutin ...
592:2439–2441. https://doi.org/10.1113/ jphysiol.2014.272252 Lambert NA, Javitch JA (2014) CrossTalk opposing view: weighing th ...
Physiol 129:371–377. https://doi.org/10. 1085/jgp.200709745 Alford RF, Koehler Leman J, Weitzner BD et al (2015) An integrated ...
Chapter 16 Automated Inference of Chemical Discriminants of Biological Activity Sebastian Raschka, Anne M. Scott, Mar Huertas, W ...
EOG Electro-olfactogram GPCR G protein-coupled receptor QSAR Quantitative structure–activity relationship SBS Sequential backwar ...
binding partner (usually a protein or nucleic acid) is available from X-ray crystallography or nuclear magnetic resonance experi ...
To infer which functional groups are most important for biological activity, this chapter focuses on the use of supervised machi ...
of this project is based on a recently completed project [10], focusing on inhibiting the GPCR signaling pathway induced by a ma ...
match that overlay on the corresponding oxygen atoms in DKPES (Fig.2). To measure the biological activity of the 56 DKPES inhibi ...
this project,non-activeswere defined as molecules that block the olfactory response by less than 40% in EOG assays, and molecule ...
visualization, and machine learning. The code and data used in the following section is freely available athttps://github.com/ps ...
2.3 Graph Visualization Software To visualize the decision trees later in this chapter, an installation of GraphViz is needed. T ...
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