Scaffold Hopping through Virtual Screening Using 2D and 3D Similarity Descriptors:  Ranking, Voting, and Consensus Scoring

2006 ◽  
Vol 49 (5) ◽  
pp. 1536-1548 ◽  
Author(s):  
Qiang Zhang ◽  
Ingo Muegge
Keyword(s):  
Virtual Screening ◽  
Scaffold Hopping ◽  
Consensus Scoring ◽  
2D And 3D ◽  
3D Similarity

scholarly journals Identification of steroid-like natural products as antiplasmodial agents by 2D and 3D similarity-based virtual screening

MedChemComm ◽  
2017 ◽  
Vol 8 (6) ◽  
pp. 1152-1157 ◽  
Author(s):  
Elumalai Pavadai ◽  
Gurminder Kaur ◽  
Sergio Wittlin ◽  
Kelly Chibale
Keyword(s):  
Drug Resistance ◽  
Plasmodium Falciparum ◽  
Natural Products ◽  
Virtual Screening ◽  
Antimalarial Drugs ◽  
2D And 3D ◽  
3D Similarity

The emergence of drug resistance in Plasmodium falciparum to available antimalarial drugs has challenged current antimalarial treatments.

Discovery of Novel Small Molecule Inhibitors of Dengue Viral NS2B-NS3 Protease Using Virtual Screening and Scaffold Hopping

2012 ◽  
Vol 55 (14) ◽  
pp. 6278-6293 ◽  
Author(s):  
Jing Deng ◽  
Ning Li ◽  
Hongchuan Liu ◽  
Zhili Zuo ◽  
Oi Wah Liew ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Small Molecule ◽  
Small Molecule Inhibitors ◽  
Scaffold Hopping ◽  
Ns3 Protease

scholarly journals CompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring

2019 ◽  
Vol 59 (9) ◽  
pp. 3655-3666 ◽  
Author(s):  
Yunierkis Perez-Castillo ◽  
Stellamaris Sotomayor-Burneo ◽  
Karina Jimenes-Vargas ◽  
Mario Gonzalez-Rodriguez ◽  
Maykel Cruz-Monteagudo ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Scoring Function ◽  
Screening Performance ◽  
Consensus Scoring ◽  
Virtual Screening Performance

scholarly journals Identification of new SUMO activating enzyme 1 inhibitors using virtual screening and scaffold hopping

2016 ◽  
Vol 26 (4) ◽  
pp. 1218-1223 ◽  
Author(s):  
Ashutosh Kumar ◽  
Akihiro Ito ◽  
Mikako Hirohama ◽  
Minoru Yoshida ◽  
Kam Y.J. Zhang
Keyword(s):  
Virtual Screening ◽  
Scaffold Hopping

scholarly journals Consensus Scoring Criteria for Improving Enrichment in Virtual Screening

2005 ◽  
Vol 45 (4) ◽  
pp. 1134-1146 ◽  
Author(s):  
Jinn-Moon Yang ◽  
Yen-Fu Chen ◽  
Tsai-Wei Shen ◽  
Bruce S. Kristal ◽  
D. Frank Hsu
Keyword(s):  
Virtual Screening ◽  
Consensus Scoring

scholarly journals Machine Learning Consensus Scoring Improves Performance Across Targets in Structure-Based Virtual Screening

2017 ◽  
Vol 57 (7) ◽  
pp. 1579-1590 ◽  
Author(s):  
Spencer S. Ericksen ◽  
Haozhen Wu ◽  
Huikun Zhang ◽  
Lauren A. Michael ◽  
Michael A. Newton ◽  
...  
Keyword(s):  
Machine Learning ◽  
Virtual Screening ◽  
Consensus Scoring

scholarly journals Improving Reliability of the Virtual Screening Process for Human Dihydroorotate Dehydrogenase Enzyme by Combination of the Ensemble and Consensus Docking Approaches

2021 ◽  
Author(s):  
Garri Chilingaryan ◽  
Narek Abelyan ◽  
Arsen Sargsyan ◽  
Karen Nazaryan ◽  
Andre Serobian ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Early Recognition ◽  
Dihydroorotate Dehydrogenase ◽  
Screening Process ◽  
Benchmark Study ◽  
Whole Process ◽  
Structural Conformation ◽  
Dehydrogenase Enzyme ◽  
Key Enzyme ◽  
Consensus Scoring

Abstract The inconsistencies in the performance of the virtual screening (VS) process, depending on the used software and structural conformation of the protein, is a challenging issue in the drug design and discovery field. Varying performance, especially in terms of early recognition of the potential hit compounds, negatively affects the whole process and leads to unnecessary waste of the time and resources. Appropriate application of the ensemble docking and consensus-scoring approaches can significantly increase reliability of the VS results. Dihydroorotate dehydrogenase (DHODH) is a key enzyme in the pyrimidine biosynthesis pathway. It is considered as a valuable therapeutic target in cancer, autoimmune and viral diseases. Based on the conducted benchmark study and analysis of the effect of different combinations of the applied methods and approaches, here we suggested a structure-based virtual screening (SBVS) workflow that can be used to increase the reliability of VS.

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