28 research outputs found
Extraction and validation of substructure profiles for enriching compound libraries
No full text10.1007/s10822-012-9604-8Journal of Computer-Aided Molecular Design26101127-1141JCAD
Hydrogen-Bonding Capabilities on Polarizability Studies of Model Peptide Systems
No full text0NRC publication: Ye
Synthesis and in vitro antitumor activity of phenanthrolin-7-one derivatives, analogues of the marine pyridoacridine alkaloids ascididemin and meridine: structure-activity relationship.
No full textA series of substituted pyrido[4,3,2-de][1,7] or [1,10]-phenanthrolin-7-ones, analogues of the marine pyridoacridines meridine and ascididemin, have been synthesized on the basis of Diels-Alder reactions involving different quinoline-5,8-diones and N,N-aldehyde-dimethylhydrazones. All the compounds were evaluated for in vitro cytotoxic activity against 12 distinct human cancer cell lines. They all exhibit cytotoxic activity with IC(50) values at least of micromolar order.Journal Articleinfo:eu-repo/semantics/publishe
Potent Allosteric Dengue Virus NS5 Polymerase Inhibitors: Mechanism of Action and Resistance Profiling
No full text10.1371/journal.ppat.1005737PLoS Pathogens128e100573
Calculation of the Dipole Moment for Polypeptides Using the Generalized Born-Electronegativity Equalization Method: Results in Vacuum and Continuum-Dielectric Solvent
No full text
