Topomers: A Validated Protocol for Their Self-Consistent Generation
- 22 May 2004
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 44 (4) , 1221-1227
- https://doi.org/10.1021/ci049961d
Abstract
The hypothesis underlying topomer development is that describing molecular structures consistently may be at least as productive as describing them more realistically but incompletely. A general protocol is detailed for deterministically generating self-consistent shapes of molecular fragments from their topologies. These and other extensions to the topomer methodology are validated by repetition of earlier benchmark studies.Keywords
This publication has 7 references indexed in Scilit:
- Topomer CoMFA: A Design Methodology for Rapid Lead OptimizationJournal of Medicinal Chemistry, 2003
- Diverse Viewpoints on Computational Aspects of Molecular DiversityJournal of Combinatorial Chemistry, 2001
- Toward General Methods of Targeted Library Design: Topomer Shape Similarity Searching with Diverse Structures as QueriesJournal of Medicinal Chemistry, 2000
- Prospective Identification of Biologically Active Structures by Topomer Shape Similarity SearchingJournal of Medicinal Chemistry, 1999
- Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular DescriptorsJournal of Medicinal Chemistry, 1997
- Bioisosterism as a Molecular Diversity Descriptor: Steric Fields of Single “Topomeric” ConformersJournal of Medicinal Chemistry, 1996
- Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” DescriptorsJournal of Medicinal Chemistry, 1996