ArticleJournal of computer-aided molecular design2012
Evaluation of docking performance in a blinded virtual screening of fragment-like trypsin inhibitors.
Article in Journal of computer-aided molecular design, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
6 citing papers in PubMed.
- Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset.Journal of computer-aided molecular design · 2019Article
- Blinded evaluation of cathepsin S inhibitors from the D3RGC3 dataset using molecular docking and free energy calculations.Journal of computer-aided molecular design · 2019Article
- Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculations.Journal of computer-aided molecular design · 2018Article
- Molecular docking performance evaluated on the D3R Grand Challenge 2015 drug-like ligand datasets.Journal of computer-aided molecular design · 2016Article
- Virtual screening of the SAMPL4 blinded HIV integrase inhibitors dataset.Journal of computer-aided molecular design · 2014Article
- Blind prediction of HIV integrase binding from the SAMPL4 challenge.Journal of computer-aided molecular design · 2014Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this study, we have "blindly" assessed the ability of several combinations of docking software and scoring functions to predict the binding of a fragment-like library of bovine trypsine inhibitors. The most suitable protocols (involving Gold software and GoldScore scoring function, with or without rescoring) were selected for this purpose using a training set of compounds with known biological activities. The selected virtual screening protocols provided good results with the SAMPL3-VS dataset, showing enrichment factors of about 10 for Top 20 compounds. This methodology should be useful in difficult cases of docking, with a special emphasis on the fragment-based virtual screening campaigns.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.