MeRNA: a database of metal ion binding sites in RNA structures.

Metal ions are essential for the folding of RNA into stable tertiary structures and for the catalytic activity of some RNA enzymes. To aid in the study of the roles of metal ions in RNA structural biology, we have created MeRNA (Metals in RNA), a comprehensive compilation of all metal binding sites identified in RNA 3D structures available from the PDB and Nucleic Acid Database. Currently, our database contains information relating to binding of 9764 metal ions corresponding to 23 distinct elements, in 256 RNA structures.

ADME evaluation. 2. A computer model for the prediction of intestinal absorption in humans.

Purpose: To develop a computational method to rapidly evaluate human intestinal absorption, one of the drug properties included in the term ADME (Absorption, Distribution, Metabolism, Excretion). Poor ADME properties are the most important reason for drug failure in clinical development.

Methods: The model developed is based on a modified contribution group method in which the basic parameters are structural descriptors identified by the CASE program, together with the number of hydrogen bond donors.