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Chemical graphs, molecular matrices and topological indices in chemoinformatics and quantitative structure-activity relationships.
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Hispidin and Lepidine E: two Natural Compounds and Folic acid as Potential Inhibitors of 2019-novel coronavirus Main Protease (2019-nCoVMpro), molecular docking and SAR study.
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Molecular docking and ADME studies of natural compounds of Agarwood oil for topical anti-inflammatory activity.
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QSAR and QSPR model interpretation using partial least squares (PLS) analysis.
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Quantum mechanical scoring: structural and energetic insights into cyclin-dependent kinase 2 inhibition by pyrazolo[1,5-a]pyrimidines.
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Electrotopological state atom (E-state) index in drug design, QSAR, property prediction and toxicity assessment.
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Optimization methods for virtual screening on novel computational architectures.
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