Books
Docking Screens for Drug Discovery. Editor: de Azevedo Jr., Walter Filgueira (Ed.)
Projects
SAnDReS: Statistical Analysis of Docking Results and Scoring functions
Taba: A Tool to Analyze the Binding Affinity
Citation
Editorships
Frontiers Section Editor (Bioinformatics and Biophysics) for the Current Drug Targets ISSN: 1873-5592
Section Editor (Bioinformatics in Drug Design and Discovery) for the Current Medicinal Chemistry ISSN: 1875-533X
Member of the Editorial Board of the Journal of Molecular Structure ISSN: 0022-2860
Member of the Editorial Board of Molecular Diversity ISSN: 1381-1991 (Print) 1573-501X (Online)
Associate Editor for Exploration of Drug Science
Reviewer Editor for Frontiers in Chemistry ISSN: 2296-2646
Member of the Editorial Board for the Organic and Medicinal Chemistry International Journal ISSN: 2474-7610
Highlights
Taba (Tool to Analyze the Binding Affinity) generates scoring functions to predict binding affinity based on the atomic coordinates of a protein-ligand complex. It employs a polynomial equation where the terms are mass-spring potentials. Taba calculates average interatomic distances and takes them as equilibrium distances for a mass-spring potential. The mass-spring potential equation and the equilibrium constants for each pair of atoms compose the Taba Force Field (TFF). We are currently updating Taba and expect to release a new version of Taba by September/2023. It is indicated below a flowchart highlighting the main steps of Taba. Please cite the following reference (da Silva et al., 2020) if you use the Taba program.
Flowchart showing the main steps used to generate targeted-scoring functions with Taba (da Silva et al., 2020).