Scoring functions and their evaluation methods for protein–ligand docking: recent advances and future directions

2010 ◽  
Vol 12 (40) ◽  
pp. 12899 ◽  
Author(s):  
Sheng-You Huang ◽  
Sam Z. Grinter ◽  
Xiaoqin Zou
Keyword(s):  
Evaluation Methods ◽  
Ligand Docking ◽  
Scoring Functions ◽  
Future Directions ◽  
Recent Advances

Immunotherapy for regional, recurrent and metastatic head and neck cancer: recent advances and future directions

2020 ◽  
pp. 60-69
Author(s):  
Z. A.-G. Radzhabova ◽  
M. Д. Kotov ◽  
A. S. Mitrofanov ◽  
Z. S. Bekyasheva ◽  
E. V. Levchenko
Keyword(s):  
Head And Neck Cancer ◽  
Head And Neck ◽  
Neck Cancer ◽  
Future Directions ◽  
Recent Advances

scholarly journals Deep Learning for Radio-based Human Sensing: Recent Advances and Future Directions

2021 ◽  
pp. 1-1
Author(s):  
Isura Nirmal ◽  
Abdelwahed Khamis ◽  
Mahbub Hassan ◽  
Wen Hu ◽  
Xiaoqing Zhu
Keyword(s):  
Deep Learning ◽  
Future Directions ◽  
Recent Advances ◽  
Human Sensing

Recent advances in the synthesis and reactivity of azetidines: strain-driven character of the four-membered heterocycle

2021 ◽  
Vol 19 (15) ◽  
pp. 3274-3286
Author(s):  
Haseeb Mughal ◽  
Michal Szostak
Keyword(s):  
Organic Synthesis ◽  
Future Directions ◽  
Recent Advances ◽  
Membered Heterocycle

Azetidines represent one of the most important four-membered heterocycles in organic synthesis. We provide an overview of the synthesis, reactivity and application of azetidines with a focus on the most recent advances, trends and future directions.

scholarly journals Gene therapy strategies for idiopathic pulmonary fibrosis: recent advances, current challenges, and future directions

2021 ◽  
Vol 20 ◽  
pp. 483-496
Author(s):  
Mitchel J.R. Ruigrok ◽  
Henderik W. Frijlink ◽  
Barbro N. Melgert ◽  
Peter Olinga ◽  
Wouter L.J. Hinrichs
Keyword(s):  
Gene Therapy ◽  
Idiopathic Pulmonary Fibrosis ◽  
Pulmonary Fibrosis ◽  
Future Directions ◽  
Recent Advances ◽  
Therapy Strategies

scholarly journals Identification of New Potential Inhibitors of Quorum Sensing through a Specialized Multi-Level Computational Approach

Molecules ◽  
2021 ◽  
Vol 26 (9) ◽  
pp. 2600
Author(s):  
Fábio G. Martins ◽  
André Melo ◽  
Sérgio F. Sousa
Keyword(s):  
Virtual Screening ◽  
Quorum Sensing ◽  
In Silico ◽  
Bacterial Infections ◽  
Extracellular Polymeric Substances ◽  
Free Energy Calculations ◽  
Ligand Docking ◽  
Screening Tests ◽  
Scoring Functions ◽  
Potential Inhibitors

Biofilms are aggregates of microorganisms anchored to a surface and embedded in a self-produced matrix of extracellular polymeric substances and have been associated with 80% of all bacterial infections in humans. Because bacteria in biofilms are less amenable to antibiotic treatment, biofilms have been associated with developing antibiotic resistance, a problem that urges developing new therapeutic options and approaches. Interfering with quorum-sensing (QS), an important process of cell-to-cell communication by bacteria in biofilms is a promising strategy to inhibit biofilm formation and development. Here we describe and apply an in silico computational protocol for identifying novel potential inhibitors of quorum-sensing, using CviR—the quorum-sensing receptor from Chromobacterium violaceum—as a model target. This in silico approach combines protein-ligand docking (with 7 different docking programs/scoring functions), receptor-based virtual screening, molecular dynamic simulations, and free energy calculations. Particular emphasis was dedicated to optimizing the discrimination ability between active/inactive molecules in virtual screening tests using a target-specific training set. Overall, the optimized protocol was used to evaluate 66,461 molecules, including those on the ZINC/FDA-Approved database and to the Mu.Ta.Lig Virtual Chemotheca. Multiple promising compounds were identified, yielding good prospects for future experimental validation and for drug repurposing towards QS inhibition.

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