Name
Abstract | ||
|---|---|---|
The de novo design program Skelgen has been used to design inhibitor structures for four targets of pharmaceutical interest. The designed structures are compared to modeled binding modes of known inhibitors (i) visually and (ii) by means of a novel similarity measure considering the size and spatial proximity of the maximum common substructure of two small molecules. It is shown that the Skelgen algorithm generates representatives of many inhibitor classes within a very short time and that the new similarity measure is useful for comparing and clustering designed structures. The results demonstrate the necessity of properly defining search constraints in practical applications of de novo design. |
Year | DOI | Venue |
|---|---|---|
2002 | 10.1023/A:1021242018286 | Journal of Computer-Aided Molecular Design |
Keywords | Field | DocType |
de novo design, simulated annealing, drug design, optimization, cyclooxygenase, cyclin dependent kinase, matrix metalloproteinase, estrogen receptor, molecular similarity, maximum common substructure | Simulated annealing,Data mining,Biology,Similarity measure,Bioinformatics,Cluster analysis | Journal |
Volume | Issue | ISSN |
16 | 7 | 1573-4951 |
Citations | PageRank | References |
6 | 0.57 | 0 |
Authors | ||
6 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Martin Stahl | 1 | 80 | 7.19 |
| Nikolay P. Todorov | 2 | 28 | 7.24 |
| Timothy James | 3 | 7 | 0.96 |
| Harald Mauser | 4 | 41 | 2.94 |
| Hans-joachim Böhm | 5 | 267 | 54.47 |
| Philip M. Dean | 6 | 79 | 14.49 |