Books

 

 

 

Projects

 

 

 

Citation

 

Editorships

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

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

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

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

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

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

 

Teaching

Overviews      Pages
Docking Screens for Drug Discovery

 

Here, we have the course Docking Screens for Drug Design based on homonymous book. This book focuses on recent developments in docking simulations for target proteins with chapters on specific techniques or applications for docking simulations, including the major docking programs. Additionally, the volume explores the scoring functions developed for the analysis of docking results and to predict ligand-binding affinity as well as the importance of docking simulations for the initial stages of drug discovery. Written for the highly successful Methods in Molecular Biology series, this collection presents the kind of detail and key implementation advice to ensure successful results. Authoritative and practical, Docking Screens for Drug Discovery aims to serve those interested in molecular docking simulation and also in the application of these methodologies for drug discovery.

 

Keywords: Protein; ligand; interactions; protein-ligand interactions; drug design; drug discovery; protein crystallography; molecular docking; molecular dynamics; simulations; docking simulations; binding affinity; machine learning; artificial intelligence; scoring function; scoring function space; chemical space; protein space; molegro virtual docker; AutoDock4; AutoDock Vina; GemDock; ArgusLab; NAMD2.

Talks

 

Here, we have the list of talks of the members of the laboratory.

 

Molecular docking simulation of roscovitine against the structure of CDK2.

 

 

Keywords: Protein-ligand interactions; drug design; drug discovery; molecular docking; simulations; docking simulations; binding affinity.

Trabalho Discentes Efetivos

 

Here, we have a list of texts in Portuguese related to the undergraduate courses of Biophysics, Molecular Biophysics, and Bioinformatics.

 

Keywords: Computational systems biology; systems biology; systems approach; machine learning; protein; ligand; interactions; protein-ligand interactions; drug design; drug discovery; binding affinity.