A Priori Contact Preferences in Molecular Recognition

• 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.

Subject headings

NATURVETENSKAP  -- Matematik (hsv//swe)

NATURAL SCIENCES  -- Mathematics (hsv//eng)

Keyword

molecular interactions

personal probabilities

MATHEMATICS

MATEMATIK

Publication and Content Type

ref (subject category)

art (subject category)