Name
Abstract | ||
|---|---|---|
We have developed a new version (2.0) of the de novo drug design program LigBuilder. With LigBuilder 2.0, the synthesis accessibility of designed compounds can be analyzed, and a cavity detection procedure is implemented to detect the positions and shapes of the binding sites on the surface of a given protein structure and to quantitatively estimate drugability. Ligands are designed to best fit the detected cavities using a set of rules for evaluation. Drug-like and privileged fragments are used to construct the ligands with the aid of internal and external absorption, distribution, metabolism, excretion, and toxicity (ADME/T) and drug-like filters. |
Year | DOI | Venue |
|---|---|---|
2011 | 10.1021/ci100350u | JOURNAL OF CHEMICAL INFORMATION AND MODELING |
DocType | Volume | Issue |
Journal | 51 | 5 |
ISSN | Citations | PageRank |
1549-9596 | 13 | 0.85 |
References | Authors | |
9 | 3 | |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Yaxia Yuan | 1 | 16 | 1.56 |
| Jianfeng Pei | 2 | 37 | 3.99 |
| Luhua Lai | 3 | 369 | 33.78 |