Software Solutions for Chemoinformatics and QSAR
Your QSAR and Chemoinformatics Software Suite: alvaBuilder, alvaMolecule, alvaDesc, alvaModel and alvaRunner
Qsar free download. The Chemistry Development Kit The Chemistry Development Kit (CDK) is a scientific, LGPL-ed library for bio- and cheminformatics an. Other Downloads. Scheme Migrator App. Database Migration Tool - Tool for migrating custom Toolbox databases from previous versions into QSAR Toolbox 4.x. Database Removal Tool - Tool for removing of deployed Toolbox databases. Helpdesk is here for you! Send us feedback or search our articles data base!
| alvaBuilder | alvaMolecule | alvaDesc | alvaModel / alvaRunner |
| alvaBuilder is a software tool for de novo molecular design. With its simple interface, it can be used to generate novel molecules having a desirable set of properties (e.g., similarity to a given molecule, MW, logP, SAscore, QED, etc.) starting from a training set of your choice. | alvaMolecule is a software tool to visualise, analyse, curate and standardize your molecular dataset. It is conceived as a molecular worksheet where molecular datasets can be visualised both as a molecule grid or as a spreadsheet; additional data provided within SMILES and MDL files is automatically imported and can be used to sort and filter the molecular dataset, as well as using the calculated descriptors and physicochemical properties. | alvaDesc is the next generation tool for the calculation of molecular descriptors and molecular fingerprints. It calculates a comprehensive collection of more than 5000 molecular descriptors (0D, 1D, 2D, 3D molecular descriptors). It can also calculate both MACCS166 fingerprint and a customisable version of hashed molecular fingerprint (Extended Connectivity Fingerprint and Path Fingerprint). | Alvascience’s solution to build and deploy QSAR/QSPR regression models consists of two pieces of software: alvaModel and alvaRunner. The latter is a software tool that allows you to apply the models, created using alvaModel, on a new set of molecules without the need of any other software tool. This solution separates the training of the models from their deployment. Therefore, it allows you to deploy your models to other parties (e.g., if you want to make them available to prove their reproducibility) or to use models created by others (e.g., if you want to test a model described in a scientific paper). |
QSAR Toolbox Installer version 4.4.1
The installation package is compressed using WinZip 17. Other applications might not be able to decompress the package as different applications implement the ZIP format differently.
A free alternative that was tested with the installer package is the 7-Zip application. 7-Zip can be downloaded from www.7-zip.org.
After downloading the zip package, please first decompress it and then start the installation from the resulting folder.
Do not run the installation directly from within the compressed file.
1 | Toolbox Client starts, displays splash screen, but the application window disappears |
| You have a previous deployment of PostgreSQL server but don’t know the password for it. You need to reset the PostgreSQL password |
3 | The Toolbox Server cannot connect to the PostgreSQL database when the server application and PostgreSQL are deployed on separate machines |