Hierarchical Graph Representation of Pharmacophore Models.

ABSTRACT: For the investigation of protein-ligand interaction patterns, the current accessibility of a wide variety of sampling methods allows quick access to large-scale data. The main example is the intensive use of molecular dynamics simulations applied to crystallographic structures which provide dynamic information on the binding interactions in protein-ligand complexes. Chemical feature interaction based pharmacophore models extracted from these simulations, were recently used with consensus scoring approaches to identify potentially active molecules. While this approach is rapid and can be fully automated for virtual screening, additional relevant information from such simulations is still opaque and so far the full potential has not been entirely exploited. To address these aspects, we devel

SUBMITTER: Arthur G 

PROVIDER: S-EPMC7793842 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature