Current Drug Targets

Frontiers Section Editor (Bioinformatics and Biophysics) for the Current Drug Targets ISSN: 1873-5592

Bentham Link

Current Medicinal Chemistry

Section Editor (Bioinformatics in Drug Design and Discovery) for the Current Medicinal Chemistry ISSN: 1875-533X

Bentham Link

Journal of Molecular Structure

Member of the Editorial Board of the Journal of Molecular Structure ISSN: 0022-2860

Journal of Molecular Structure Link

Molecular Diversity

Member of the Editorial Board of Molecular Diversity ISSN: 1381-1991 (Print) 1573-501X (Online)

Molecular Diversity Link

Exploration of Drug Science

Associate Editor for Exploration of Drug Science

Exploration of Drug Science Link

Frontiers in Chemistry

Reviewer Editor for Frontiers in Chemistry ISSN: 2296-2646

Frontiers in Chemistry Link

Organic and Medicinal Chemistry International Journal

Member of the Editorial Board for the Organic and Medicinal Chemistry International Journal ISSN: 2474-7610

Bentham Link




SFSXplorer (Scoring Function Space Explorer) is a Python package to explore the concept of Scoring Function Space (SFS). We can explore the SFS to build a computational model targeted to a specific protein system (targeted-scoring function). SFSXplorer employs binding affinity data and protein-ligand structures (docked or crystallographic) to train machine learning models to predict binding affinity. We base this SFS exploration on a scoring function with variable energy terms. This scoring function is a polynomial equation with terms accounting for van der Waals, hydrogen bonds, electrostatic, desolvation entropy, and torsional contributions. For the hydrogen-bond energy term, we do not focus on 12/10 potential only. SFSXplorer implements an n/m potential equation. We have the same flexibility for van der Waals terms. SFSXplorer calculates energy terms varying the exponents n and m. For electrostatic potential, we modify the permittivity function. We also have a flexible expression for the desolvation entropy term. We account for the torsional energy by employing the standard potential based on the number of torsion angles. Then, we may choose the set of energy terms with the best predictive performance. We have the flexibility for energy terms making available unexplored regions of the SFS. Dr. Walter F. de Azevedo Jr. proposed the initial idea of SFSXplorer, which now has an international team of scientists participating in its development and testing of SFSXplorer.


The Brazilian National Council for Scientific and Technological Development (CNPq) (Process 306298/2022-8) supports this research project.