ArticleMolecular diversity2009
Predictive QSAR workflow for the in silico identification and screening of novel HDAC inhibitors.
Article in Molecular diversity, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed, 59 citations in OpenAlex.
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- Antimicrobial Isoflavones and Derivatives from Erythrina (Fabaceae): Structure Activity Perspective (Sar & Qsar) on Experimental and Mined Values AgainstAntibiotics (Basel, Switzerland) · 2020Article
- Free radical scavenging mechanism of 1,3,4-oxadiazole derivatives: thermodynamics of O-H and N-H bond cleavage.Heliyon · 2020Article
- QSAR modelling and molecular docking studies for anti-cancer compounds against melanoma cell line SK-MEL-2.Heliyon · 2020Article
- In Silico Identification of Potential Inhibitor Against a Fungal Histone Deacetylase, RPD3 fromMolecules (Basel, Switzerland) · 2019Article
- Molecular docking and ADMET analysis of hydroxamic acids as HDAC2 inhibitors.Bioinformation · 2019Article
- QSAR Development for Plasma Protein Binding: Influence of the Ionization State.Pharmaceutical research · 2018Article
- In Silico Screening of IL-1β Production Inhibitors Using Chemometric Tools.Iranian journal of pharmaceutical research : IJPR · 2017Article
- Virtual screening and experimental validation of novel histone deacetylase inhibitors.BMC pharmacology & toxicology · 2016Article
- Exploration of Novel Inhibitors for Class I Histone Deacetylase Isoforms by QSAR Modeling and Molecular Dynamics Simulation Assays.PloS one · 2015Article
- First computational chemistry multi-target model for anti-Alzheimer, anti-parasitic, anti-fungi, and anti-bacterial activity of GSK-3 inhibitors in vitro, in vivo, and in different cellular lines.Molecular diversity · 2011Article
- QSAR models for CXCR2 receptor antagonists based on the genetic algorithm for data preprocessing prior to application of the PLS linear regression method and design of the new compounds using in silico virtual screening.Molecules (Basel, Switzerland) · 2011Article
- A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs.Molecular diversity · 2010Article
Corrections and comments
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Authors and funding
6 authors at 4 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A linear Quantitative Structure-Activity Relationship (QSAR) is developed in this work for modeling and predicting HDAC inhibition by 5-pyridin-2-yl-thiophene-2-hydroxamic acids. In particular, a five-variable model is produced by using the Multiple Linear Regression (MLR) technique and the Elimination Selection-Stepwise Regression Method (ES-SWR) on a database that consists of 58 recently discovered 5-pyridin-2-yl-thiophene-2-hydroxamic acids and 69 descriptors. The physical meaning of the selected descriptors is discussed in detail. The validity of the proposed MLR model is established using the following techniques: cross validation, validation through an external test set and Y-randomization. Furthermore, the domain of applicability which indicates the area of reliable predictions is defined. Based on the produced model, an in silico-screening study explores novel structural patterns and suggests new potent lead compounds.
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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.