Name
Title | ||
|---|---|---|
Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules |
Abstract | ||
|---|---|---|
Overall, camb constitutes an open-source framework to perform the following steps: (1) compound standardisation, (2) molecular and protein descriptor calculation, (3) descriptor pre-processing and model training, visualisation and validation, and (4) bioactivity/property prediction for new molecules. camb aims to speed model generation, in order to provide reproducibility and tests of robustness. QSPR and proteochemometric case studies are included which demonstrate camb's application.Graphical abstractFrom compounds and data to models: a complete model building workflow in one package. |
Year | DOI | Venue |
|---|---|---|
2015 | 10.1186/s13321-015-0086-2 | Journal of Cheminformatics |
Keywords | Field | DocType |
Ensemble,Learning,PCM,Package,QSAR,QSPR,R,Workflow | Quantitative structure–activity relationship,Data mining,Drug discovery,Computer science,Small molecule,Bioinformatics,In silico,R package | Journal |
Volume | Issue | ISSN |
7 | 1 | 1758-2946 |
Citations | PageRank | References |
11 | 0.56 | 18 |
Authors | ||
7 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Daniel S. Murrell | 1 | 43 | 3.21 |
| Isidro Cortes-Ciriano | 2 | 83 | 10.43 |
| Gerard JP Van Westen | 3 | 111 | 11.16 |
| Ian Stott | 4 | 11 | 0.56 |
| Andreas Bender | 5 | 685 | 61.10 |
| Therese E. Malliavin | 6 | 110 | 13.11 |
| Robert C Glen | 7 | 589 | 61.78 |