Shuzhe Wang

Publication Activity (10 Years)

Years Active: 2019-2022
Publications (10 Years): 6

Top Topics

Single Molecule

Molecular Dynamics

Machine Learning

Top Venues

Journal of chemical information and modeling

Journal of medicinal chemistry

The Journal of chemical physics

Journal of computer-aided molecular design

This page only lists publications with an associated author ORCID identifier.

Publications

Shuzhe Wang, Kajo Krummenacher, Gregory A Landrum, Benjamin D Sellers, Paola Di Lello, Sarah J Robinson, Bryan Martin, Jeffrey K Holden, Jeffrey Y K Tom, Anastasia C Murthy, Nataliya Popovych, Sereina Riniker
Incorporating NOE-Derived Distances in Conformer Generation of Cyclic Peptides with Distance Geometry. Journal of chemical information and modeling 62 (3) (2022)
Shuzhe Wang, Gerhard König, Hans-Jörg Roth, Marianne Fouché, Stephane Rodde, Sereina Riniker
Effect of Flexibility, Lipophilicity, and the Location of Polar Residues on the Passive Membrane Permeability of a Series of Cyclic Decapeptides. Journal of medicinal chemistry 64 (17) (2021)
R Gregor Weiß, Benjamin Ries, Shuzhe Wang, Sereina Riniker
Volume-scaled common nearest neighbor clustering algorithm with free-energy hierarchy. The Journal of chemical physics 154 (8) (2021)
Carmen Esposito, Shuzhe Wang, Udo E W Lange, Frank Oellien, Sereina Riniker
Combining Machine Learning and Molecular Dynamics to Predict P-Glycoprotein Substrates. Journal of chemical information and modeling 60 (10) (2020)
Shuzhe Wang, Jagna Witek, Gregory A Landrum, Sereina Riniker
Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. Journal of chemical information and modeling 60 (4) (2020)
Shuzhe Wang, Sereina Riniker
Use of molecular dynamics fingerprints (MDFPs) in SAMPL6 octanol-water log P blind challenge. Journal of computer-aided molecular design 34 (4) (2019)