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Journal Articles
- 2019
[j4]Yipin Lu
, Shankara Anand, William A. Shirley, Peter Gedeck, Brian P. Kelley, Suzanne Skolnik, Stephane Rodde, Mai Nguyen, Mika K. Lindvall, Weiping Jia:
Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines. J. Chem. Inf. Model. 59(11): 4706-4719 (2019)- 2015
- [j3]Peter Gedeck, Yipin Lu, Suzanne Skolnik, Stephane Rodde, Gavin Dollinger, Weiping Jia, Giuliano Berellini, Riccardo Vianello, Bernard Faller, Franco Lombardo:
Benefit of Retraining pKa Models Studied Using Internally Measured Data. J. Chem. Inf. Model. 55(7): 1449-1459 (2015) - 2007
- [j2]Yipin Lu, Renxiao Wang, Chao-Yie Yang, Shaomeng Wang:
Analysis of Ligand-Bound Water Molecules in High-Resolution Crystal Structures of Protein-Ligand Complexes. J. Chem. Inf. Model. 47(2): 668-675 (2007) - 2004
- [j1]Renxiao Wang, Yipin Lu, Xueliang Fang, Shaomeng Wang:
An Extensive Test of 14 Scoring Functions Using the PDBbind Refined Set of 800 Protein-Ligand Complexes. J. Chem. Inf. Model. 44(6): 2114-2125 (2004)
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