ArticleJournal of enzyme inhibition and medicinal chemistry2018
Target-based drug discovery through inversion of quantitative structure-drug-property relationships and molecular simulation: CA IX-sulphonamide complexes.
Article in Journal of enzyme inhibition and medicinal chemistry, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Improving ADMET Prediction Accuracy for Candidate Drugs: Factors to Consider in QSPR Modeling Approaches.Current topics in medicinal chemistry · 2024Review
- Functionalization of Alpha-Lactalbumin by Zinc Ions.ACS omega · 2022Article
- The Study of Protein-Cyclitol Interactions.International journal of molecular sciences · 2022Article
- Interactions of Whey Proteins with Metal Ions.International journal of molecular sciences · 2020Review
- Molecular Simulation Elaborating the Mechanism of 1β-Hydroxy Alantolactone Inhibiting Ubiquitin-Conjugating Enzyme UbcH5s.Scientific reports · 2020Article
- Design, synthesis and biological activity of selective hCAs inhibitors based on 2-(benzylsulfinyl)benzoic acid scaffold.Journal of enzyme inhibition and medicinal chemistry · 2019Article
- Complementarity of Matrix- and Nanostructure-Assisted Laser Desorption/Ionization Approaches.Nanomaterials (Basel, Switzerland) · 2019Review
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Authors and funding
14 authors.
Funding
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Abstract
In this work, a target-based drug screening method is proposed exploiting the synergy effect of ligand-based and structure-based computer-assisted drug design. The new method provides great flexibility in drug design and drug candidates with considerably lower risk in an efficient manner. As a model system, 45 sulphonamides (33 training, 12 testing ligands) in complex with carbonic anhydrase IX were used for development of quantitative structure-activity-lipophilicity (property)-relationships (QSPRs). For each ligand, nearly 5,000 molecular descriptors were calculated, while lipophilicity (logk
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