A Priori Contact Preferences in Molecular Recognition
2005 (English)In: Journal of Bioinformatics and Computational Biology, ISSN 0219-7200, Vol. 3, no 4, 861-890 p.Article in journal (Refereed) Published
A molecular interaction library modeling favorable non-bonded interactions between atoms and molecular fragments is considered. In this paper, we represent the structure of the interaction library by a network diagram, which demonstrates that the underlying prediction model obtained for a molecular fragment is multi-layered. We clustered the molecular fragments into four groups by analyzing the pairwise distances between the molecular fragments. The distances are represented as an unrooted tree, in which the molecular fragments fall into four groups according to their function. For each fragment group, we modeled a group-specific a priori distribution with a Dirichlet distribution.
Place, publisher, year, edition, pages
2005. Vol. 3, no 4, 861-890 p.
molecular interactions, personal probabilities
IdentifiersURN: urn:nbn:se:liu:diva-28826DOI: 10.1142/S0219720005001417Local ID: 14016OAI: oai:DiVA.org:liu-28826DiVA: diva2:249638