SAnDReS

Books

Springer Docking Screens for Drug Discovery. Editor: de Azevedo Jr., Walter Filgueira (Ed.)

Progress in Cell Cycle Research: Volume 2

Projects

SAnDReS-Sigma SAnDReS: Statistical Analysis of Docking Results and Scoring functions

SFSXplorer: Scoring Function Space eXplorer

Taba Taba: A Tool to Analyze the Binding Affinity

Citation

Citation Metrics

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

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

Dr. Olga Tarasova. Senior researcher, Laboratory of structure-function drug design, Institute of Biomedical Chemistry, Pogodinskaya Str., 10/8, Moscow 119121, Russia. E-mail: olga.a.tarasova@gmail.com

Prof. Stéphaine Baud. Université de Reims Champagne Ardenne. Laboratoire SiRMa, UMR CNRS/URCA 7369. UFR Sciences Exactes et Naturelles. Moulin de la Housse. 51687 Reims Cedex 2. France. E-mail: stephanie.baud@univ-reims.fr

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

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

Prof. Nelson José Freitas da Silveira. Laboratory of Molecular Modeling and Computer Simulation, Department of Exact Science, Federal University of Alfenas/UNIFAL-MG, Alfenas, Brazil. 37130-001. E-mail: nelson.silveira@unifal-mg.edu.br

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

Prof. Walter F. de Azevedo, Jr. National Council for Scientific and Technological Development. SHIS QI 01, Conjunto B, Edifício Santos Dumont, Lago Sul – CEP 71.605-170 - Brasília/DF. Brazil. E-mail: walter@azevedolab.net

SAnDReS

Books

Projects

Citation

Editorships

SAnDReS

Highlights

Downloads

Senior Researchers Participarting in the Project

Funding