WONKA and OOMMPPAA: analysis of protein-ligand interaction data to direct structure-based drug design.

ABSTRACT: In this work, two freely available web-based interactive computational tools that facilitate the analysis and interpretation of protein-ligand interaction data are described. Firstly, WONKA, which assists in uncovering interesting and unusual features (for example residue motions) within ensembles of protein-ligand structures and enables the facile sharing of observations between scientists. Secondly, OOMMPPAA, which incorporates protein-ligand activity data with protein-ligand structural data using three-dimensional matched molecular pairs. OOMMPPAA highlights nuanced structure-activity relationships (SAR) and summarizes available protein-ligand activity data in the protein context. In this paper, the background that led to the development of both tools is described. Their implementation

SUBMITTER: Deane CM 

PROVIDER: S-EPMC5349440 | biostudies-literature | 2017 Mar

REPOSITORIES: biostudies-literature