Software Solutions for Chemoinformatics and QSAR (old)

Software Solutions for Chemoinformatics and QSAR

Your QSAR and Chemoinformatics Software Suite: alvaBuilder, alvaMolecule, alvaDesc, alvaModel and alvaRunner

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).