What is

Taba is a computational tool for the development of machine-learning models to predict the affinity between ligands and proteins. Taba uses information extracted from the three-dimensional structures of protein-ligand complexes.

About the tool

Computational methods to evaluate protein-ligand interactions exert great beneficial impact on the early stages of drug-design and development. Although much development in this field has been achieved, there is room for further progress in the creation of protein-targeted scoring functions for calculation of ligand binding affinity. It was with this in mind that we propose here a new computational tool to create machine- learning models to calculate ligand-binding affinity. The computational tool is called Taba, an acronym for tool to analyze the binding affinity.

Taba is an open source software and makes use of algorithms of supervised machine learning such as least absolute shrinkage and selection operator (Lasso) and elastic net to create a scoring function aimed to be used for a specific protein family. Taba was developed using Python programming language and makes use of scientific computing libraries such as NumPy, SciPy, Matplotlib, and Scikit-learn. Taba calculates the average interatomic distances between pairs of atoms involving protein and ligand using atomic coordinates stored in protein data bank (PDB) files.

Protein-ligand as a mass-spring system

Protein-ligand as a mass-spring system. We used the atomic coordinates for the complex CDK2-roscovitine (PDB: 2A4L) (De Azevedo et al., 1997).

How to install Taba

You need to have Python 3.5 installed on your computer to run Taba. In addition, you also need NumPy, Matplotlib, scikit-learn, pyqt4 and SciPy.

For Windows

For Linux

Main window of Taba

Main window of Taba

What Taba Means

Taba is an acronym for Tool to Analyze the Binding Afinity. In Portuguese, the name Taba means an indigenous village, where the dwellings of the Indians are located. Figure of a taba

Website figure: http://www.dicasdamel.com.br

Send mail Send mail to contato@taba.bio.br

Taba was developed by Amauri Duarte and Prof. Dr. Walter Filgueira de Azevedo Jr.