ArticleJournal of chemical information and modeling2014
A new approach to radial basis function approximation and its application to QSAR.
Article in Journal of chemical information and modeling, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed.
- QSAR Modeling for Predicting ICInternational journal of molecular sciences · 2025Article
- QSAR Modeling and Biological Testing of Some 15-LOX Inhibitors in a Series of Homo- and Heterocyclic Compounds.Molecules (Basel, Switzerland) · 2024Article
- Quantitative Structure-Activity Relationship in the Series of 5-Ethyluridine, N2-Guanine, and 6-Oxopurine Derivatives with Pronounced Anti-Herpetic Activity.Molecules (Basel, Switzerland) · 2023Article
- QSPR Modeling and Experimental Determination of the Antioxidant Activity of Some Polycyclic Compounds in the Radical-Chain Oxidation Reaction of Organic Substrates.Molecules (Basel, Switzerland) · 2022Article
- Computational Prediction of Inhibitors and Inducers of the Major Isoforms of Cytochrome P450.Molecules (Basel, Switzerland) · 2022Article
- Synthesis and Toxicity Evaluation of New Pyrroles Obtained by the Reaction of Activated Alkynes with 1-Methyl-3-(cyanomethyl)benzimidazolium Bromide.Molecules (Basel, Switzerland) · 2021Article
- Synthesis, In Silico and In Vitro Evaluation of Antimicrobial and Toxicity Features of New 4-[(4-Chlorophenyl)sulfonyl]benzoic Acid Derivatives.Molecules (Basel, Switzerland) · 2021Article
- Synthesis and Biological Evaluation of NewMolecules (Basel, Switzerland) · 2021Article
- Synthesis and Anticancer Evaluation of New 1,3,4-Oxadiazole Derivatives.Pharmaceuticals (Basel, Switzerland) · 2021Article
- CATMoS: Collaborative Acute Toxicity Modeling Suite.Environmental health perspectives · 2021Article
- QSAR Assessing the Efficiency of Antioxidants in the Termination of Radical-Chain Oxidation Processes of Organic Compounds.Molecules (Basel, Switzerland) · 2021Article
- CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity.Environmental health perspectives · 2020Article
- AntiHIV-Pred: web-resource for in silico prediction of anti-HIV/AIDS activity.Bioinformatics (Oxford, England) · 2020Article
- Computer-Aided Discovery and Characterization of Novel Ebola Virus Inhibitors.Journal of medicinal chemistry · 2018Article
- Chemical toxicity prediction for major classes of industrial chemicals: Is it possible to develop universal models covering cosmetics, drugs, and pesticides?Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association · 2018Article
- CERAPP: Collaborative Estrogen Receptor Activity Prediction Project.Environmental health perspectives · 2016Article
- Many InChIs and quite some feat.Journal of computer-aided molecular design · 2015Article
- QSAR Modeling Using Large-Scale Databases: Case Study for HIV-1 Reverse Transcriptase Inhibitors.Journal of chemical information and modeling · 2015Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
We describe a novel approach to RBF approximation, which combines two new elements: (1) linear radial basis functions and (2) weighting the model by each descriptor's contribution. Linear radial basis functions allow one to achieve more accurate predictions for diverse data sets. Taking into account the contribution of each descriptor produces more accurate similarity values used for model development. The method was validated on 14 public data sets comprising nine physicochemical properties and five toxicity endpoints. We also compared the new method with five different QSAR methods implemented in the EPA T.E.S.T. program. Our approach, implemented in the program GUSAR, showed a reasonable accuracy of prediction and high coverage for all external test sets, providing more accurate prediction results than the comparison methods and even the consensus of these methods. Using our new method, we have created models for physicochemical and toxicity endpoints, which we have made freely available in the form of an online service at http://cactus.nci.nih.gov/chemical/apps/cap.
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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.