Enrico O. Purisima

17 papers Journal 17
YearRankTypeTitle / Venue / Authors
2018 J jnl
Binding pose and affinity prediction in the 2016 D3R Grand Challenge 2 using the Wilma-SIE method.
J. Comput. Aided Mol. Des.
Hervé Hogues, Traian Sulea, Francis Gaudreault, Christopher R. Corbeil, Enrico O. Purisima
2016 J jnl
Assessment of Solvated Interaction Energy Function for Ranking Antibody-Antigen Binding Affinities.
J. Chem. Inf. Model.
Traian Sulea, Victor Vivcharuk, Christopher R. Corbeil, Christophe Deprez, Enrico O. Purisima
2016 J jnl
Evaluation of the Wilma-SIE Virtual Screening Method in Community Structure-Activity Resource 2013 and 2014 Blind Challenges.
J. Chem. Inf. Model.
Hervé Hogues, Traian Sulea, Enrico O. Purisima
2014 J jnl
Exhaustive docking and solvated interaction energy scoring: lessons learned from the SAMPL4 challenge.
J. Comput. Aided Mol. Des.
Hervé Hogues, Traian Sulea, Enrico O. Purisima
2012 J jnl
Exhaustive search and solvated interaction energy (SIE) for virtual screening and affinity prediction.
J. Comput. Aided Mol. Des.
Traian Sulea, Hervé Hogues, Enrico O. Purisima
2012 J jnl
Predicting hydration free energies of polychlorinated aromatic compounds from the SAMPL-3 data set with FiSH and LIE models.
J. Comput. Aided Mol. Des.
Traian Sulea, Enrico O. Purisima
2011 J jnl
Solvated Interaction Energy (SIE) for Scoring Protein-Ligand Binding Affinities. 2. Benchmark in the CSAR-2010 Scoring Exercise.
J. Chem. Inf. Model.
Traian Sulea, Qizhi Cui, Enrico O. Purisima
2010 J jnl
Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge.
J. Comput. Aided Mol. Des.
Enrico O. Purisima, Christopher R. Corbeil, Traian Sulea
2009 J jnl
Protein evolution on a human signaling network.
BMC Syst. Biol.
Qinghua Cui, Enrico O. Purisima, Edwin Wang
2007 J jnl
Solvated Interaction Energy (SIE) for Scoring Protein-Ligand Binding Affinities, 1. Exploring the Parameter Space.
J. Chem. Inf. Model.
Marwen Naïm, Sathesh Bhat, Kathryn N. Rankin, Sheldon Dennis, Shafinaz F. Chowdhury, Imran Siddiqi, Piotr Drabik, Traian Sulea, Christopher I. Bayly, Araz Jakalian, Enrico O. Purisima
2006 J jnl
Coupled atomic charge selectivity for optimal ligand-charge distributions at protein binding sites.
J. Comput. Chem.
Sathesh Bhat, Traian Sulea, Enrico O. Purisima
2003 J jnl
On the transferability of hydration-parametrized continuum electrostatics models to solvated binding calculations.
J. Comput. Chem.
Kathryn N. Rankin, Traian Sulea, Enrico O. Purisima
2002 J jnl
A fast pairwise evaluation of molecular surface area.
J. Comput. Chem.
Vladislav Vasilyev, Enrico O. Purisima
1998 J jnl
A new tetrahedral tesselation scheme for isosurface generation.
Comput. Graph.
Shek Ling Chan, Enrico O. Purisima
1998 J jnl
Fast summation boundary element method for calculating solvation free energies of macromolecules.
J. Comput. Chem.
Enrico O. Purisima
1998 J jnl
Molecular surface generation using marching tetrahedra.
J. Comput. Chem.
Shek Ling Chan, Enrico O. Purisima
1995 J jnl
A Samle Yet Accurate Boundary Element Method for Contituum Dielectric Calculations.
J. Comput. Chem.
Enrico O. Purisima, Shahul H. Nilar