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istar: A Web Platform for Large-Scale Protein-Ligand Docking

Hongjian Li, Kwong-Sak Leung, Pedro J. Ballester, Man-Hon Wong, Julio Vera
2014 PLoS ONE  
Protein-ligand docking is a key computational method in the design of starting points for the drug discovery process.  ...  Citation: Li H, Leung K-S, Ballester PJ, Wong M-H (2014) istar: A Web Platform for Large-Scale Protein-Ligand Docking. PLoS ONE 9(1): e85678.  ...  Irwin for granting us permission to use ZINC [20, 21] with three conditions as stated on our istar website http://istar.cse. Author Contributions  ... 
doi:10.1371/journal.pone.0085678 pmid:24475049 pmcid:PMC3901662 fatcat:mqbccbchz5bzrlhjracpvpud4u

In silico structure-based screening of versatile P-glycoprotein inhibitors using polynomial empirical scoring functions

Shityakov S, Förster C
2014 Advances and Applications in Bioinformatics and Chemistry  
The results showed that this scoring technique might be useful in the virtual screening and filtering of databases of drug-like compounds at the early stage of drug development processes.Keywords: ATP-binding  ...  cassette transporter, P-gp inhibitors, multidrug resistance, molecular docking, POLSCORE  ...  Li HJ, Leung KS, Wong MH. iDOCK: A Multithreaded Virtual Screening Tool For Flexible Ligand Docking .  ... 
doaj:4dd79e2ff3d54e5a9b31a04e4f52a218 fatcat:s2n3bpxwlnbwfaujhhzqptrzw4

Systematic review on role of structure based drug design (SBDD) in the identification of anti-viral leads against SARS-Cov-2

Nilesh Gajanan Bajad, Swetha Rayala, Gopichand Gutti, Anjali Sharma, Meenakshi Singh, Ashok Kumar, Sushil Kumar Singh
2021 Current Research in Pharmacology and Drug Discovery  
SBDD has gained momentum as the essential tool for faster and costeffective lead discovery of antivirals in the past.  ...  The complete genome sequence of coronavirus had been reported barely a month after the identification of first patient.  ...  NGB, SR, GG and AS are thankful to Indian Institute of Technology ( Banaras Hindu University) Varanasi for providing teaching assistantships to them.  ... 
doi:10.1016/j.crphar.2021.100026 pmid:34870145 pmcid:PMC8120892 fatcat:r3men6gzhng4jm5cpgooidavve