Drug Rings Database with Web Interface. A Tool for Identifying Alternative Chemical Rings in Lead Discovery Programs
- 13 June 2003
- journal article
- Published by American Chemical Society (ACS) in Journal of Medicinal Chemistry
- Vol. 46 (15) , 3257-3274
- https://doi.org/10.1021/jm0300429
Abstract
This paper describes the development of a drug rings database and Web-based search tools. The database contains ring structures from both corporate and commercial databases, along with characteristic descriptors including frequency of occurrence as an indicator of synthetic accessibility and calculated property and geometric parameters. Analysis of the rings in several major databases is described, with illustrations of applications of the database in lead discovery programs where bioisosteres and geometric isosteres are sought.Keywords
This publication has 17 references indexed in Scilit:
- II. Synthesis and Biological Evaluation of Some Bioisosteres and Congeners of the Antitumor Agent, 2-{4-[(7-Chloro-2-quinoxalinyl)oxy]phenoxy}propionic Acid (XK469)Journal of Medicinal Chemistry, 2002
- Synthesis and Nicotinic Binding Studies on Enantiopure Diazine Analogues of the Novel (2-Chloro-5-pyridyl)-9-azabicyclo[4.2.1]non-2-ene UB-165Journal of Medicinal Chemistry, 2002
- The Most Common Chemical Replacements in Drug-Like CompoundsJournal of Chemical Information and Computer Sciences, 2002
- Exploring Chemical Rings in a Simple Topological-Descriptor SpaceJournal of Chemical Information and Computer Sciences, 2001
- Synthesis and Pharmacological Evaluation of Thiopyran Analogues of the Dopamine D3 Receptor-Selective Agonist (4aR,10bR)-(+)-trans-3,4,4a,10b- Tetrahydro-4-n-propyl-2H,5H-[1]benzopyrano[4,3-b]-1,4-oxazin-9-ol (PD 128907)Journal of Medicinal Chemistry, 2000
- Mining a Large Database for Peptidomimetic Ring Structures Using a Topological IndexJournal of Chemical Information and Computer Sciences, 1999
- Database diversity assessment: new ideas, concepts, and tools.Journal of Computer-Aided Molecular Design, 1997
- A Ring-Imbedding Index and Its Use in Substructure SearchingJournal of Chemical Information and Computer Sciences, 1997
- The Properties of Known Drugs. 1. Molecular FrameworksJournal of Medicinal Chemistry, 1996
- A ring-based chemical structural query system: use of a novel ring-complexity heuristicJournal of Chemical Information and Computer Sciences, 1990