ArticleJournal of chemical information and modeling2011
Discovery of novel checkpoint kinase 1 inhibitors by virtual screening based on multiple crystal structures.
Article in Journal of chemical information and modeling, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- A cross docking pipeline for improving pose prediction and virtual screening performance.Journal of computer-aided molecular design · 2018Article
- The Development of Target-Specific Pose Filter Ensembles To Boost Ligand Enrichment for Structure-Based Virtual Screening.Journal of chemical information and modeling · 2017Article
- Docking Screens for Novel Ligands Conferring New Biology.Journal of medicinal chemistry · 2016Review
- Statistical analysis of EGFR structures' performance in virtual screening.Journal of computer-aided molecular design · 2015Article
- Concerted dynamic motions of an FABP4 model and its ligands revealed by microsecond molecular dynamics simulations.Biochemistry · 2014Article
- An exhaustive yet simple virtual screening campaign against Sortase A from multiple drug resistant Staphylococcus aureus.Molecular biology reports · 2014Article
- Receptor-ligand molecular docking.Biophysical reviews · 2014Review
- Ligand pose and orientational sampling in molecular docking.PloS one · 2013Article
- ALiBERO: evolving a team of complementary pocket conformations rather than a single leader.Journal of chemical information and modeling · 2012Article
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Authors and funding
6 authors.
Funding
Abstract
Incorporating receptor flexibility is considered crucial for improvement of docking-based virtual screening. With an abundance of crystallographic structures freely available, docking with multiple crystal structures is believed to be a practical approach to cope with protein flexibility. Here we describe a successful application of the docking of multiple structures to discover novel and potent Chk1 inhibitors. Forty-six Chk1 structures were first compared in single structure docking by predicting the binding mode and recovering known ligands. Combinations of different protein structures were then compared by recovery of known ligands and an optimal ensemble of Chk1 structures were selected. The chosen structures were used in the virtual screening of over 60 000 diverse compounds for Chk1 inhibitors. Six novel compounds ranked at the top of the hits list were tested experimentally, and two of these compounds inhibited Chk1 activity-the best with an IC(50) value of 9.6 μM. Further study indicated that achieving a better enrichment and identifying more diverse compounds was more likely using multiple structures than using only a single structure even when protein structures were randomly selected. Taking into account conformational energy difference did not help to improve enrichment in the top ranked list.
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Registered trials
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