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Dr. Walter F. de Azevedo, Jr. has been ranked among the most influential researchers in the world according to a database created by Journal Plos Biology (see news here). Dr. Azevedo`s influential works can be found here. Citation metrics available here.
News
Posted on March 21, 2022
Dear SAnDReS Users,
Our program SAnDReS went through an extensive upgrade, and now it has a fully integrated interface that allows developing targeted scoring functions using Scikit-Learn 1.0.2 and energy terms available in AutoDock Vina 1.2.3. Visit SAnDReS page here.
Thank you.
Stay safe,
Posted on December 22, 2021
Our first work about Covid-19 published in Current Medicinal Chemistry.
De Azevedo Junior WF, Bitencourt-Ferreira G, Godoy JR, Adriano HMA, Dos Santos Bezerra WA, Dos Santos Soares AM. Protein-ligand Docking Simulations with AutoDock4 Focused on the Main Protease of SARS-CoV-2. Curr Med Chem. 2021; 28(37): 7614–7633. doi: 10.2174/0929867328666210329094111. PubMed Publons
Exploring the Scoring Function Space [>>]
We envisage protein-ligand interaction as a result of the relation between the protein space (Smith, 1970; Hou et al., 2005) and the chemical space (Bohacek et al., 1996; Dobson, 2004; Kirkpatrick & Ellis, 2004; Lipinski & Hopkins, 2004; Shoichet, 2004; Stockwell, 2004), and we propose to approach these sets as a unique complex system, where the application of computational methodologies could contribute to understand the structural basis for the specificity of ligands for proteins. Such approaches have the potential to create novel scoring functions to predict binding affinity with superior predictive power when compared with standard methodologies. We propose to use the abstraction of a mathematical space composed of infinite computational models to predict ligand-binding affinity, named here as scoring function space (Heck et al., 2017; Bitencourt-Ferreira & de Azevedo Jr., 2019). By the use of supervised machine learning techniques, we can explore this scoring function space to build a computational model targeted to a specific biological system. For instance, we created targeted-scoring functions for HIV-1 Protease and Cyclin-Dependent Kinases. We developed the programs SAnDReS (Xavier et al., 2016), SFSXplorer, and Taba (da Silva et al., 2020) to generate computational models to predict ligand-binding affinity. These programs are integrated computational tools to explore the scoring function space.
A view of the scoring function space as a way to develop a computational model to predict ligand-binding affinity.
Contact
If you have interest in participating in our research projects, please feel free to contact Dr. Walter F. de Azevedo, Jr.
e-mail: walter@azevedolab.net