OpenEye (Sweden)

FRED and HYBRID docking performance on standardized datasets

Mark McGann · Journal of Computer-Aided Molecular Design · 2012 · 500 citations

Performance Portability, Cluster Computing, Engineering +11

The SAMPL3 blind prediction challenge: transfer energy overview

Matthew T. Geballe, J. Peter Guthrie · Journal of Computer-Aided Molecular Design · 2012 · 71 citations

Engineering, Machine Learning, Predictive Analytics +5

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Simon Boothroyd, Pavan Kumar Behara, Owen Madin et al. · 2023 · 21 citations · Full text

Open Force Field, Engineering, Force Field +12

The statistics of virtual screening and lead optimization

Mark McGann, Anthony Nicholls, Istvan Enyedy · Journal of Computer-Aided Molecular Design · 2015 · 17 citations

Quantitative Management, Engineering, Data Science +4

Analysis of SM8 and Zap TK calculations and their geometric sensitivity

Benjamin A. Ellingson, A. Geoffrey Skillman, Anthony Nicholls · Journal of Computer-Aided Molecular Design · 2010 · 11 citations

Engineering, Physics, Geometric Sensitivity +6