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Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parametersJournal of Computer-Aided Molecular Design605 dayssaveRefWorksSFX Info
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Covalent inhibitor reactivity prediction by the electrophilicity index—in and out of scopeJournal of Computer-Aided Molecular Design720 dayssaveRefWorksSFX Info
Interactions of GF-17 derived from LL-37 antimicrobial peptide with bacterial membranes: a molecular dynamics simulation studyJournal of Computer-Aided Molecular Design722 dayssaveRefWorksSFX Info
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Flexi-pharma: a molecule-ranking strategy for virtual screening using pharmacophores from ligand-free conformational ensemblesJournal of Computer-Aided Molecular Design759 dayssaveRefWorksSFX Info
Novel phosphatidylinositol 4-kinases III beta (PI4KIIIβ) inhibitors discovered by virtual screening using free energy modelsJournal of Computer-Aided Molecular Design759 dayssaveRefWorksSFX Info
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