A case study that shows how a dynamic pharmacophore model was built using molecular dynamics. It explains step by step from the selection of structures from the PDB to the screening of the libraries and the ranking of the models. It describes the software and techniques used in each stage of the process.
For each step different software was used. The pharmacophore model was constructed using LigandScout.
Perricone, Ugo, Marcus Wieder, Thomas Seidel, Thierry Langer, and Alessandro Padova. “The Use of Dynamic Pharmacophore in Computer-Aided Hit Discovery: A Case Study,” 1824:317–33. Methods in Molecular Biology, 2018..
A case study that shows how a dynamic pharmacophore model was built using molecular dynamics. It explains step by step from the selection of structures from the PDB to the screening of the libraries and the ranking of the models. It describes the software and techniques used in each stage of the process.
For each step different software was used. The pharmacophore model was constructed using LigandScout.