David Thompson

Publications

• A physically motivated sparse cubature scheme with applications to molecular density-functional theory
• Alternative Ornstein-Zernike models from the homogeneous electron liquid for density functional theory calculations
• Numerical integration of exchange-correlation energies and potentials using transformed sparse grids
• Crowdsourcing and open innovation in drug discovery: recent contributions and future directions
• Electron correlation energy in confined two-electron systems
• Comparison of several molecular docking programs: pose prediction and virtual screening accuracy.
• Electron correlation in a hard spherical external potential: Wigner molecule formation and hybridization
• Crowd computing: using competitive dynamics to develop and refine highly predictive models.
• Free Energy Methods in Drug Discovery: Who We Are, Where We Are, and Where We Are Going
• Information theory and Wigner crystallization: A model perspective
• Two interacting electrons in a spherical box: An exact diagonalization study
• Crowdsourcing in pharma: a strategic framework.
• CONFIRM: connecting fragments found in receptor molecules.
• Investigation of MM-PBSA rescoring of docking poses.
• Lead optimization via high-throughput molecular docking
• Three, four and five interacting electrons in a spherical box: an exact diagonalization study extended
• Erratum: Two interacting electrons in a spherical box: An exact diagonalization study (Physical Review B (2002) 66 (235118))
• Two interacting electrons in a spherical box: An exact diagonalization study
• An introduction to quantum chemistry
• Competitive data science: a tale of two web services
• HETEROARYL NITRILE COMPOUNDS USEFUL AS INHIBITORS OF CATHEPSIN-S
• The Superformula and model quantum systems as tools for learning
• Thinking inside the box: Novel linear scaling algorithm for Coulomb potential evaluation
• A confined noninteracting many electron system: Accurate corrections to a statistical model
• Free Energy Methods in Drug Discovery: Current State and Future Directions
• Serendipity in research and development: The promise of putting into place patterns for paying attention
• An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions
• Quantum mechanics/molecular mechanics strategies for docking pose refinement: distinguishing between binders and decoys in cytochrome C peroxidase.
• GARD: a Generally Applicable Replacement for RMSD.
• Lead optimization via high-throughput molecular docking.
• A comparison of Hartree-Fock and exact diagonalization solutions for a model two-electron system.
• The Superformula and Model Quantum Systems as Tools for Learning