ReviewStructural chemistry2021
Simplex representation of molecular structure as universal QSAR/QSPR tool.
Review in Structural chemistry, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- Mixture-Quantitative Structure-Property Relationship Approaches for Jet Fuel-Component Blends: A Review.Molecular informatics · 2026Review
- Chiral atom-centered scalar triple products for predicting enantiomer elution order in HPLC.Journal of computer-aided molecular design · 2026Article
- Structure-dependent incorporation of terpenes into amphiphilic Poly(2-oxazoline) micelles.Biomedical microdevices · 2026Article
- Microbial-Derived Anti-Cancer Compounds: Advances in Drug Discovery, Bioengineering, and Therapeutic Applications.Anti-cancer agents in medicinal chemistry · 2026Review
- Evaluation of chirality descriptors derived from SMILES heteroencoders.Journal of cheminformatics · 2025Article
- Recent advances in molecular representation methods and their applications in scaffold hopping.npj drug discovery · 2025Review
- AI-driven discovery of synergistic drug combinations against pancreatic cancer.Nature communications · 2025Article
- Machine learning prediction of intestinal α-glucosidase inhibitors using a diverse set of ligands: a drug repurposing effort with drugBank database screening.In silico pharmacology · 2025Article
- POxload: Machine Learning Estimates Drug Loadings of Polymeric Micelles.Molecular pharmaceutics · 2024Article
- Modeling interactions between Heparan sulfate and proteins based on the Heparan sulfate microarray analysis.Glycobiology · 2024Article
- The pursuit of accurate predictive models of the bioactivity of small molecules.Chemical science · 2024Review
- QSPR analysis of distance-based structural indices for drug compounds in tuberculosis treatment.Heliyon · 2024Article
- Allosteric Binders of ACE2 Are Promising Anti-SARS-CoV-2 Agents.ACS pharmacology & translational science · 2022Article
- Allosteric binders of ACE2 are promising anti-SARS-CoV-2 agents.bioRxiv : the preprint server for biology · 2022Article
- Design and experimental validation of the oxazole and thiazole derivatives as potential antivirals against of human cytomegalovirus.SAR and QSAR in environmental researchArticle
Corrections and comments
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Authors and funding
8 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We review the development and application of the Simplex approach for the solution of various QSAR/QSPR problems. The general concept of the simplex method and its varieties are described. The advantages of utilizing this methodology, especially for the interpretation of QSAR/QSPR models, are presented in comparison to other fragmentary methods of molecular structure representation. The utility of SiRMS is demonstrated not only in the standard QSAR/QSPR applications, but also for mixtures, polymers, materials, and other complex systems. In addition to many different types of biological activity (antiviral, antimicrobial, antitumor, psychotropic, analgesic, etc.), toxicity and bioavailability, the review examines the simulation of important properties, such as water solubility, lipophilicity, as well as luminescence, and thermodynamic properties (melting and boiling temperatures, critical parameters, etc.). This review focuses on the stereochemical description of molecules within the simplex approach and details the possibilities of universal molecular stereo-analysis and stereochemical configuration description, along with stereo-isomerization mechanism and molecular fragment "topography" identification.
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