Books

 

 

 

Projects

 

 

 

Citation

 

Editorships

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

 

SAnDReS      

Download   GitHub   Wiki 

Highlights

SAnDReS 2.0 (Statistical Analysis of Docking Results and Scoring functions) brings together the advanced tools for protein-ligand docking simulation and machine-learning modeling. We have the newest version of AutoDock Vina, available in March 2023 (version 1.2), as a docking engine. Also, SAnDReS 2.0 uses the latest version of Scikit-Learn, available in March 2023 (version 1.2). It has 54 regression methods which allow us to explore the Scoring Function Space (SFS). This exploration of the SFS concept permits us to have an adequate machine-learning (ML) model for a targeted protein system.

Senior Researchers Participarting in the Project

  • Prof. Fernanda Canduri. Laboratório de Bioquímica Molecular e Estrutural. Grupo de Química Medicinal e Biológica. Instituto de Química de São Carlos, Universidade de São Paulo. São Paulo-SP, Brazil. 13566-590. E-mail: fcanduri@iqsc.usp.br





Profile picture




Stéphanie Baud - Professor - Université de Reims Champagne-Ardenne |  LinkedIn



Marco TUTONE | Professor (Associate) | Professor | Università degli Studi  di Palermo, Palermo | UNIPA | Dipartimento di Scienze e Tecnologie  Biologiche Chimiche e Farmaceutiche | Research profile

  • Prof. Marco Tutone. Dipartimento di Scienze e Tecnologie Biologiche Chimiche e Farmaceutiche (STEBICEF), Università di Palermo, Via Archirafi 32, 90123 Palermo, Italy. E-mail: marco.tutone@unipa.it




UNC - Universidad Nacional de Cordoba - Redação Virtual Mackenzie

  • Prof. Marcos A. Villarreal. Instituto de Investigaciones en Fisicoquímica de Córdoba (INFIQC), CONICET-Departamento de Matemática y Física, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Ciudad Universitaria, Córdoba, Argentina. E-mail: mvillarreal@unc.edu.ar


Docentes – Programa de Pós-Graduação em Ciências Biológicas





Avatar

  • Prof. Rodrigo Quiroga. Instituto de Investigaciones en Fisicoquímica de Córdoba (INFIQC), CONICET-Departamento de Matemática y Física, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Ciudad Universitaria, Córdoba, Argentina. E-mail: rquiroga@unc.edu.ar



Walter Filgueira De Azevedo Jr.


Funding

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