alvaRunner is a software tool to apply Quantitative Structure Activity/Property Relationship (QSAR/QSPR) regression models on a set of molecules. These models can be used to predict the biological, physicochemical and environmental properties of chemicals.
Apply the models
Without the need of any other software tool, alvaRunner calculates the descriptors and fingerprints needed in order to apply the given QSAR/QSPR regression models.
The QSAR/QSPR regression models need to be created using alvaModel and they can be deployed, for example to allow other people:
- in the scientific community to reproduce your work (e.g., scientific paper)
- in you organisation to predict a certain property
alvaRunner is provided both as an easy to use command line tool and as an intuitive graphical interface. Using its interface, for every imported molecule, you can see the predicted targets and whether the molecule is inside or outside the defined model’s Applicability Domain.
A short video introduction:
A few example models were prepared to be applied to your molecules by using alvaRunner.
The software is 64bit and it’s available for Windows, Linux and macOS. It is provided both as an easy to use command line tool and as an intuitive graphical interface.
- alvaRunner can be integrated with KNIME using alvaRunner Plugin
- The descriptors and the fingerprints of the models are calculated using alvaDesc technology but without the need of having an alvaDesc license
- The models contained in the alvaRunner project must be prepared using alvaModel
- A tutorial showing how to build a QSAR model using Alvascience tools