Name
Abstract | ||
|---|---|---|
A novel method, RASSE, has been developed to suggest reasonable structures which can fit well to the binding sites of receptors. Molecules are generated by an iterative growing procedure in which atoms are added to existing fragments. Potential ligands are then picked out by special scoring rules. This atom-growing based method is characterized by combinatorial searching of atom types and conformations. To some extent, it is the computer simulation of combinatorial chemistry. This method has been applied to the design of inhibitors for E. coli dihydrofolate reductase and human phospholipase A(2). The results demonstrate that this program is capable of generating reasonable structures, thus proving its power in drug design. |
Year | DOI | Venue |
|---|---|---|
1996 | 10.1021/ci950277w | JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES |
Keywords | Field | DocType |
drug design, structure-based, atom-growing, RASSE, combinatorial chemistry | Dihydrofolate reductase,Binding site,Biological system,Molecule,Computational chemistry,Combinatorial chemistry,Mathematics | Journal |
Volume | Issue | ISSN |
36 | 6 | 0095-2338 |
Citations | PageRank | References |
2 | 0.45 | 16 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Z Luo | 1 | 2 | 0.45 |
| Renxiao Wang | 2 | 610 | 51.40 |
| Luhua Lai | 3 | 369 | 33.78 |