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- W2891440787 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 (logkw) and inhibitory activity (logKi) were used as drug properties. Genetic algorithm-partial least squares (GA-PLS) provided a QSPR model with high prediction capability employing only seven molecular descriptors. As a proof-of-concept, optimal drug structure was obtained by inverting the model with respect to reference drug properties. 3509 ligands were ranked accordingly. Top 10 ligands were further validated through molecular docking. Large-scale MD simulations were performed to test the stability of structures of selected ligands obtained through docking complemented with biophysical experiments." @default.
- W2891440787 created "2018-09-27" @default.
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- W2891440787 date "2018-01-01" @default.
- W2891440787 modified "2023-10-18" @default.
- W2891440787 title "Target-based drug discovery through inversion of quantitative structure-drug-property relationships and molecular simulation: CA IX-sulphonamide complexes" @default.
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- W2891440787 doi "https://doi.org/10.1080/14756366.2018.1511551" @default.
- W2891440787 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6151961" @default.
- W2891440787 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30220229" @default.