An Extensive Test of 14 Scoring Functions Using the PDBbind Refined Set of 800 Protein-Ligand Complexes. - Renxiao Wang; Yipin Lu; Xueliang Fang; Shaomeng Wang (J. Chem. Inf. Model., 2004)

Analysis of Ligand-Bound Water Molecules in High-Resolution Crystal Structures of Protein-Ligand Complexes. - Yipin Lu; Renxiao Wang; Chao-Yie Yang; Shaomeng Wang (J. Chem. Inf. Model., 2007)

Benefit of Retraining pKa Models Studied Using Internally Measured Data. - Peter Gedeck; Yipin Lu; Suzanne Skolnik; Stephane Rodde; Gavin Dollinger; Weiping Jia; Giuliano Berellini; Riccardo Vianello; Bernard Faller; Franco Lombardo (J. Chem. Inf. Model., 2015)

Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines. - Yipin Lu; Shankara Anand; William A. Shirley; Peter Gedeck; Brian P. Kelley; Suzanne Skolnik; Stephane Rodde; Mai Nguyen; Mika K. Lindvall; Weiping Jia (J. Chem. Inf. Model., 2019)