Enrico O. Purisima

Publication Activity (10 Years)

Years Active: 1995-2018
Publications (10 Years): 3

Top Topics

Virtual Screening

Energy Minimization

Grand Challenge

Top Venues

J. Comput. Aided Mol. Des.

J. Chem. Inf. Model.

Publications

Hervé Hogues, Traian Sulea, Francis Gaudreault, Christopher R. Corbeil, Enrico O. Purisima
Binding pose and affinity prediction in the 2016 D3R Grand Challenge 2 using the Wilma-SIE method. J. Comput. Aided Mol. Des. 32 (1) (2018)
Traian Sulea, Victor Vivcharuk, Christopher R. Corbeil, Christophe Deprez, Enrico O. Purisima
Assessment of Solvated Interaction Energy Function for Ranking Antibody-Antigen Binding Affinities. J. Chem. Inf. Model. 56 (7) (2016)
Hervé Hogues, Traian Sulea, Enrico O. Purisima
Evaluation of the Wilma-SIE Virtual Screening Method in Community Structure-Activity Resource 2013 and 2014 Blind Challenges. J. Chem. Inf. Model. 56 (6) (2016)
Hervé Hogues, Traian Sulea, Enrico O. Purisima
Exhaustive docking and solvated interaction energy scoring: lessons learned from the SAMPL4 challenge. J. Comput. Aided Mol. Des. 28 (4) (2014)
Traian Sulea, Enrico O. Purisima
Predicting hydration free energies of polychlorinated aromatic compounds from the SAMPL-3 data set with FiSH and LIE models. J. Comput. Aided Mol. Des. 26 (5) (2012)
Traian Sulea, Hervé Hogues, Enrico O. Purisima
Exhaustive search and solvated interaction energy (SIE) for virtual screening and affinity prediction. J. Comput. Aided Mol. Des. 26 (5) (2012)
Traian Sulea, Qizhi Cui, Enrico O. Purisima
Solvated Interaction Energy (SIE) for Scoring Protein-Ligand Binding Affinities. 2. Benchmark in the CSAR-2010 Scoring Exercise. J. Chem. Inf. Model. 51 (9) (2011)
Enrico O. Purisima, Christopher R. Corbeil, Traian Sulea
Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge. J. Comput. Aided Mol. Des. 24 (4) (2010)
Qinghua Cui, Enrico O. Purisima, Edwin Wang
Protein evolution on a human signaling network. BMC Syst. Biol. 3 (2009)
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
Solvated Interaction Energy (SIE) for Scoring Protein-Ligand Binding Affinities, 1. Exploring the Parameter Space. J. Chem. Inf. Model. 47 (1) (2007)
Sathesh Bhat, Traian Sulea, Enrico O. Purisima
Coupled atomic charge selectivity for optimal ligand-charge distributions at protein binding sites. J. Comput. Chem. 27 (16) (2006)
Kathryn N. Rankin, Traian Sulea, Enrico O. Purisima
On the transferability of hydration-parametrized continuum electrostatics models to solvated binding calculations. J. Comput. Chem. 24 (8) (2003)
Vladislav Vasilyev, Enrico O. Purisima
A fast pairwise evaluation of molecular surface area. J. Comput. Chem. 23 (7) (2002)
Shek Ling Chan, Enrico O. Purisima
A new tetrahedral tesselation scheme for isosurface generation. Comput. Graph. 22 (1) (1998)
Shek Ling Chan, Enrico O. Purisima
Molecular surface generation using marching tetrahedra. J. Comput. Chem. 19 (11) (1998)
Enrico O. Purisima
Fast summation boundary element method for calculating solvation free energies of macromolecules. J. Comput. Chem. 19 (13) (1998)
Enrico O. Purisima, Shahul H. Nilar
A Samle Yet Accurate Boundary Element Method for Contituum Dielectric Calculations. J. Comput. Chem. 16 (6) (1995)