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

Organic and Medicinal Chemistry International Journal

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

Bentham Link

Bioengineering International

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

Bioengineering International



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.



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.