Extended Virtual Screening Strategies To Link Antiandrogenic Activities and Detected Organic Contaminants in Soils

2017 ◽  
Vol 51 (21) ◽  
pp. 12528-12536 ◽  
Author(s):  
Jing Guo ◽  
Wei Shi ◽  
Qinchang Chen ◽  
Dongyang Deng ◽  
Xiaowei Zhang ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Organic Contaminants ◽  
Screening Strategies

Virtual Screening Meets Deep Learning

2018 ◽  
Vol 15 (1) ◽  
pp. 6-28 ◽  
Author(s):  
Javier Pérez-Sianes ◽  
Horacio Pérez-Sánchez ◽  
Fernando Díaz
Keyword(s):  
Artificial Intelligence ◽  
Machine Learning ◽  
Deep Learning ◽  
Virtual Screening ◽  
Great Increase ◽  
New Drugs ◽  
Learning Approach ◽  
Screening Strategies ◽  
Computer Aided ◽  
Recent Developments

Background: Automated compound testing is currently the de facto standard method for drug screening, but it has not brought the great increase in the number of new drugs that was expected. Computer- aided compounds search, known as Virtual Screening, has shown the benefits to this field as a complement or even alternative to the robotic drug discovery. There are different methods and approaches to address this problem and most of them are often included in one of the main screening strategies. Machine learning, however, has established itself as a virtual screening methodology in its own right and it may grow in popularity with the new trends on artificial intelligence. Objective: This paper will attempt to provide a comprehensive and structured review that collects the most important proposals made so far in this area of research. Particular attention is given to some recent developments carried out in the machine learning field: the deep learning approach, which is pointed out as a future key player in the virtual screening landscape.

Design, Synthesis and In-Vitro Biological Activity of Some New 1,3-Thiazolidine-4-One Derivatives as Chemotherapeutic Agents Using Virtual Screening Strategies

2020 ◽  
Vol 16 ◽  
Author(s):  
Pragya Nayak ◽  
Monica Kachroo
Keyword(s):  
Pseudomonas Aeruginosa ◽  
Virtual Screening ◽  
In Silico ◽  
Cancer Cell Line ◽  
Inhibitory Response ◽  
Chemotherapeutic Agents ◽  
Acceptor Site ◽  
Hydrogen Bond Acceptor ◽  
Screening Strategies

: A series of new heteroaryl thiazolidine-4-one derivatives were designed and subjected to in-silico prioritization using various virtual screening strategies. Two series of thiazolidinone derivatives were synthesized and screened for their in-vitro antitubercular, anticancer, antileishmanial and antibacterial (Staphylococcus aureus; Streptococcus pneumonia; Escherichia coli; Pseudomonas aeruginosa) activities. The compounds with electronegative substitutions exhibited positive antitubercular activity, the derivatives possessing a methyl substitution exhibited good inhibitory response against breast cancer cell line MCF-7 while the compounds possessing a hydrogen bond acceptor site like hydroxyl and methoxy substitution in their structures exhibited good in-vitro antileishmanial activity. Some compounds exhibited potent activity against gram positive bacteria Pseudomonas aeruginosa as compared to the standards. Altogether, the designed compounds exhibited good in-vitro anti-infective potential which was in good agreement with the in-silico predictions and they can be developed as important lead molecules for anti-infective and chemotherapeutic drug research.

Identification of organic contaminants in vinasse and in soil and groundwater from fertigated sugarcane crop areas using target and suspect screening strategies

2020 ◽  
pp. 143237
Author(s):  
Josiel José da Silva ◽  
Bianca Ferreira da Silva ◽  
Nelson Ramos Stradiotto ◽  
Mira Petrović ◽  
Meritxell Gros ◽  
...  
Keyword(s):  
Organic Contaminants ◽  
Suspect Screening ◽  
Sugarcane Crop ◽  
Screening Strategies

scholarly journals Virtual Screening Strategies in Drug Design

2012 ◽  
Vol 4 (6) ◽  
Author(s):  
Ricardo P. Rodrigues ◽  
Susimaire P. Mantoani ◽  
Jonathan R. de Almeida ◽  
Flávio Roberto Pinsetta ◽  
Evandro P. Semighini ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Drug Design ◽  
Screening Strategies

scholarly journals Virtual screening strategies in drug design – methods and applications

2011 ◽  
Vol 3 ◽  
pp. 249-264 ◽  
Author(s):  
Ewa Bielska ◽  
Xavier Lucas ◽  
Anna Czerwoniec ◽  
Joanna M. Kasprzak ◽  
Katarzyna H. Kaminska ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Drug Design ◽  
Design Methods ◽  
Screening Strategies

scholarly journals Exploring Different Virtual Screening Strategies for Acetylcholinesterase Inhibitors

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
Nibha Mishra ◽  
Arijit Basu
Keyword(s):  
Molecular Docking ◽  
Virtual Screening ◽  
Similarity Search ◽  
Acetylcholinesterase Inhibitors ◽  
Enrichment Factors ◽  
Pharmacophore Modeling ◽  
Receiver Operating Curve ◽  
Ache Inhibitors ◽  
Docking Protocol ◽  
Screening Strategies

The virtual screening problems associated with acetylcholinesterase (AChE) inhibitors were explored using multiple shape, and structure-based modeling strategies. The employed strategies include molecular docking, similarity search, and pharmacophore modeling. A subset from directory of useful decoys (DUD) related to AChE inhibitors was considered, which consists of 105 known inhibitors and 3732 decoys. Statistical quality of the models was evaluated by enrichment factor (EF) metrics and receiver operating curve (ROC) analysis. The results revealed that electrostatic similarity search protocol using EON (ET_combo) outperformed all other protocols with outstanding enrichment of>95% in top 1% and 2% of the dataset with an AUC of 0.958. Satisfactory performance was also observed for shape-based similarity search protocol using ROCS and PHASE. In contrast, the molecular docking protocol performed poorly with enrichment factors<30% in all cases. The shape- and electrostatic-based similarity search protocol emerged as a plausible solution for virtual screening of AChE inhibitors.

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