Computational approaches to structure-based ligand design
β Scribed by Diane Joseph-McCarthy
- Book ID
- 114129563
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 680 KB
- Volume
- 84
- Category
- Article
- ISSN
- 0163-7258
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract Review: 58 refs.
## Abstract Given the threeβdimensional structure of a protein, how can one find the sites where other molecules might bind to it? Do these sites have the properties necessary for high affinity binding? Is this protein a suitable target for drug design? Here, we discuss recent developments in compu
## Abstract Chemogenomics is an emerging interdisciplinary field aiming at identifying all possible ligands of all possible targets. If one groups targets in columns and ligands in rows, chemogenomic approaches to drug discovery just fill the interaction matrix. Since experimental data do not suffi
The design of combinatorial libraries involves the consideration of all synthesizable compounds (the virtual library), followed by the selection of a suitably sized subset for actual synthesis and experimentation. Several approaches to this task can be envisaged, involving either reagent-based or pr
Rigid inhibitors suffer a smaller loss of conformational entropy when they bind to a macromolecular receptor than fheir acyclic counterparts. They can also be useful for elucidating pharmacophores due to their reduced conformational space and may be more amenable to synthesis. Computational approach