ArticleBMC bioinformatics2012
Screening of selective histone deacetylase inhibitors by proteochemometric modeling.
Article in BMC bioinformatics, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed, 37 citations in OpenAlex.
- A phase II trial of valproic acid in patients with advanced, radioiodine-resistant thyroid cancers of follicular cell origin.Clinical endocrinology · 2017Trial
- A Proteochemometric Model for Ligands of the SLC5 Transporter Family.Archiv der Pharmazie · 2026Article
- PbsNRs: predict the potential binders and scaffolds for nuclear receptors.Briefings in bioinformatics · 2024Article
- How to approach machine learning-based prediction of drug/compound-target interactions.Journal of cheminformatics · 2023Article
- Emerging Promise of Computational Techniques in Anti-Cancer Research: At a Glance.Bioengineering (Basel, Switzerland) · 2022Review
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- [Trichostatin A suppresses up-regulation of histone deacetylase 4 and reverses differential expressions of miRNAs in the spinal cord of rats with chronic constrictive injury].Nan fang yi ke da xue xue bao = Journal of Southern Medical University · 2019Article
- Recent applications of deep learning and machine intelligence on in silico drug discovery: methods, tools and databases.Briefings in bioinformatics · 2019Review
- Finding the molecular scaffold of nuclear receptor inhibitors through high-throughput screening based on proteochemometric modelling.Journal of cheminformatics · 2018Article
- Article
- Proteochemometric model for predicting the inhibition of penicillin-binding proteins.Journal of computer-aided molecular design · 2015Article
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- When drug discovery meets web search: Learning to Rank for ligand-based virtual screening.Journal of cheminformatics · 2015Article
- Histone deacetylase inhibitory effect of Brazilian propolis and its association with the antitumor effect in Neuro2a cells.Food science & nutrition · 2014Article
- Proteochemometric modeling in a Bayesian framework.Journal of cheminformatics · 2014Article
- Histone deacetylase (HDAC) inhibitory and antiproliferative activities of phenolic-rich extracts derived from the rhizome of Hydnophytum formicarum Jack.: sinapinic acid acts as HDAC inhibitor.BMC complementary and alternative medicine · 2013Article
Corrections and comments
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Authors and funding
8 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundHistone deacetylase (HDAC) is a novel target for the treatment of cancer and it can be classified into three classes, i.e., classes I, II, and IV. The inhibitors selectively targeting individual HDAC have been proved to be the better candidate antitumor drugs. To screen selective HDAC inhibitors, several proteochemometric (PCM) models based on different combinations of three kinds of protein descriptors, two kinds of ligand descriptors and multiplication cross-terms were constructed in our study.
resultsThe results show that structure similarity descriptors are better than sequence similarity descriptors and geometry descriptors in the leftacterization of HDACs. Furthermore, the predictive ability was not improved by introducing the cross-terms in our models. Finally, a best PCM model based on protein structure similarity descriptors and 32-dimensional general descriptors was derived (R2 = 0.9897, Qtest2 = 0.7542), which shows a powerful ability to screen selective HDAC inhibitors.
conclusionsOur best model not only predict the activities of inhibitors for each HDAC isoform, but also screen and distinguish class-selective inhibitors and even more isoform-selective inhibitors, thus it provides a potential way to discover or design novel candidate antitumor drugs with reduced side effect.
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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.