A branch-and-bound method for optimal atom-type assignment in de novo ligand design

The atom assignment problem in automated

The atom assignment problem in automated de novo drug design. 2. A method for molecular graph and fragment perception

✍ M. T. Barakat; P. M. Dean 📂 Article 📅 1995 🏛 Springer Netherlands 🌐 English ⚖ 720 KB

If atom assignment onto 3D molecular graphs is to be optimized, an efficient scheme for placement must be developed. The strategy adopted in this paper is to analyze the molecular graphs in terms of cyclical and non-cyclical nodes; the latter are further divided into terminal and non-terminal nodes.