Back to Search
Start Over
Platform for Unified Molecular Analysis: PUMA.
- Source :
-
Journal of chemical information and modeling [J Chem Inf Model] 2017 Aug 28; Vol. 57 (8), pp. 1735-1740. Date of Electronic Publication: 2017 Aug 08. - Publication Year :
- 2017
-
Abstract
- We introduce a free platform for chemoinformatic-based diversity analysis and visualization of chemical space of user supplied data sets. Platform for Unified Molecular Analysis (PUMA) integrates metrics used to characterize compound databases including visualization of chemical space, scaffold content, and analysis of chemical diversity. The user's input is a file with SMILES, database names, and compound IDs. PUMA computes molecular properties of pharmaceutical relevance, Murcko scaffolds, and diversity analysis. The user can interactively navigate through the graphs and export image files and the raw data of the diversity calculations. The platform links two public online resources: Consensus Diversity Plots for the assessment of global diversity and Activity Landscape Plotter to analyze structure-activity relationships. Herein, we describe the functionalities of PUMA and exemplify its use through the analysis of compound databases of general interest. PUMA is freely accessible at the authors web-site https://www.difacquim.com/d-tools/ .
- Subjects :
- Computer Graphics
Internet
Databases, Pharmaceutical
Informatics methods
Software
Subjects
Details
- Language :
- English
- ISSN :
- 1549-960X
- Volume :
- 57
- Issue :
- 8
- Database :
- MEDLINE
- Journal :
- Journal of chemical information and modeling
- Publication Type :
- Academic Journal
- Accession number :
- 28737911
- Full Text :
- https://doi.org/10.1021/acs.jcim.7b00253