✦ LIBER ✦

The atom assignment problem in automated de novo drug design. 1. Transferability of molecular fragment properties

✍ Scribed by M. T. Barakat; P. M. Dean

Publisher: Springer Netherlands
Year: 1995
Tongue: English
Weight: 979 KB
Volume: 9
Category: Article
ISSN: 0920-654X
DOI: 10.1007/bf00125175

No coin nor oath required. For personal study only.

✦ Synopsis

This paper is the first of a series which examines the problems of atom assignment in automated de novo drug design. In subsequent papers, a combinatoric optimization method for fragment placement onto 3D molecular graphs is provided. Molecules are built from molecular graphs by placing fragments onto the graph. Here we examine the transferability of atomic residual charge, by fragment placement, with respect to the electrostatic potential. This transferability has been tested on 478 molecular structures extracted from the Cambridge Structural Database. The correlation found between the electrostatic potential computed from composite fragments and that computed for the whole molecule was encouraging, except for extended conjugated systems.

📜 SIMILAR VOLUMES

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.

Automated site-directed drug design: An

Automated site-directed drug design: An assessment of the transferability of atomic residual charges (CNDO) for molecular fragments

✍ P.-L. Chau; P. M. Dean 📂 Article 📅 1992 🏛 Springer Netherlands 🌐 English ⚖ 709 KB

In this paper a database of atomic residual charges has been constructed for all the molecular fragments defined previously in a combinatorial search of the Cambridge Structural Database. The charges generated for the atoms m each fragment are compared wath charges calculated for whole molecules con