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


Section Editor (Combinatorial/Medicinal Chemistry) for the Combinatorial Chemistry & High Throughput Screening ISSN: 1875-5402


Member of the Editorial Board for the Current Bioinformatics ISSN: 2212-392X (Online) ISSN: 1574-8936 (Print)


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


Section Editor in Chief (Bioinformatics) for Bioengineering International. ISSN 2668-7119




Please cite the following reference (Xavier et al., 2016) if SAnDReS program was useful.

Xavier MM, Heck GS, de Avila MB, Levin NM, Pintro VO, Carvalho NL, Azevedo WF Jr. SAnDReS a Computational Tool for Statistical Analysis of Docking Results and Development of Scoring Functions. Comb Chem High Throughput Screen. 2016; 19(10): 801–812.   Google Scholar    PubMed   Publons     

Chapter of a Springer Nature Book About SAnDReS 

Bitencourt-Ferreira G, de Azevedo WF Jr. SAnDReS: A Computational Tool for Docking.In: de Azevedo Jr. W. (eds) Docking Screens for Drug Discovery. Methods in Molecular Biology, 2019; 2053:51-65. Humana, New York, NY doi: 10.1007/978-1-4939-9752-7_4.   PubMed   Springer   Publons    

Message posted on January 30, 2021.

Warning! Due to recent changes in the protein data bank, we had to update all programs that we developed. The download python scripts of Taba, SAnDReS, and SFSXplorer do not work anymore. I am working on the update of all these programs, and soon I will release new versions. Thank you very much for your patience.
                                    Prof. Walter F. de Azevedo, Jr.
                                    I am a free thinker influencing science and technology.


SAnDReS draws inspiration from several protein-ligand projects that we have been working on in the last decades. These projects began in the 1990s with pioneering studies focused on intermolecular interactions between cyclin-dependent kinase and inhibitors (de Azevedo et al., 1996; 1997). SAnDReS is a free and open-source (GNU General Public License) computational environment for the development of machine-learning models for prediction of ligand-binding affinity. SAnDReS is  also a tool for statistical analysis of docking simulations and evaluation of the predictive performance of computational models developed to calculate binding affinity. We have implemented machine learning techniques to generate regression models based on experimental binding affinity and scoring functions such as PLANTS and MolDock scores. The scikit-learn library has a wide spectrum of supervised machine learning techniques for regression, such as Ordinary Least Squares and Ridge RegressionSAnDReS was developed using Python programming language, and SciPy, NumPy, scikit-learn, and Matplotlib libraries. Data obtained from any protein-ligand docking program can be analyzed by SAnDReS, the only requisite is to have protein structures in Protein Data Bank (PDB) format, ligands in Structure Data File (SDF) format, docking and scoring function data in comma-separated values (CSV) format. This program has been applied to several datasets comprised of crystallographic structures for which there is information for the ligand-binding affinity, in order to generate scoring functions tailored to the biological system of interest (Xavier et al., 2016).  The flowchart below illustrates the main steps to integrate a molecular docking program and SAnDReS.

Flowchart for application of SAnDReS to analyze docking results and develop scoring functions. Grey boxes indicate tasks carried out by SAnDReS.

Biological Systems

Below you have a list of biological systems (datasets) that were analyzed using SAnDReS. Each zipped folder has the necessary files to reproduce the results reported for each dataset.  

  • Coagulation Factor Xa with Ki Information   ZIP   PubMed   
  • Cyclin-Dependent Kinases with IC50 Information   ZIP   PubMed   
  • Cyclin-Dependent Kinases with Ki Information   ZIP   PubMed  
  • High-resolution Structures with Delta G Information   ZIP   PubMed
  • DeltaG   ZIP   PubMed   
  • High-resolution Structures with IC50 Information   ZIP   PubMed     
  • HIV-1 Protease with Ki Information   ZIP   PubMed