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Disambiguation of "Riniker, Sereina"

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Open-source platform to benchmark fingerprints for ligand-based virtual screening.

, and . J. Cheminformatics, (2013)

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Reoptimized interaction parameters for the peptide-backbone model compound N-methylacetamide in the GROMOS force field: Influence on the folding properties of two beta-peptides in methanol., , , , , and . Journal of Computational Chemistry, 33 (24): 1907-1917 (2012)Using Information from Historical High-Throughput Screens to Predict Active Compounds., , , and . Journal of Chemical Information and Modeling, 54 (7): 1880-1891 (2014)Comparison of enveloping distribution sampling and thermodynamic integration to calculate binding free energies of phenylethanolamine N-methyltransferase inhibitors, , , , , and . The Journal of Chemical Physics, 135 (2): 024105 (July 2011)On the Effect of the Various Assumptions and Approximations used in Molecular Simulations on the Properties of Bio-Molecular Systems : Overview and Perspective on Issues, , , , , , , , , and . ChemPhysChem, 22 (3): 264-282 (2021)Assessment of enveloping distribution sampling to calculate relative free enthalpies of binding for eight netropsin-DNA duplex complexes in aqueous solution., , , , and . Journal of Computational Chemistry, 33 (6): 640-651 (2012)Free enthalpies of replacing water molecules in protein binding pockets., , , , , and . Journal of Computer-Aided Molecular Design, 26 (12): 1293-1309 (2012)Heterogeneous Classifier Fusion for Ligand-Based Virtual Screening: Or, How Decision Making by Committee Can Be a Good Thing., , and . Journal of Chemical Information and Modeling, 53 (11): 2829-2836 (2013)Kinetic Models of Cyclosporin A in Polar and Apolar Environments Reveal Multiple Congruent Conformational States., , , , , and . Journal of Chemical Information and Modeling, 56 (8): 1547-1562 (2016)Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation., and . Journal of Chemical Information and Modeling, 55 (12): 2562-2574 (2015)Open-source platform to benchmark fingerprints for ligand-based virtual screening., and . J. Cheminformatics, (2013)