Published May 30, 2018 | Version v1
Dataset Open

qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps

Authors/Creators

  • 1. Schrödinger, New York, NY 10036, USA
  • 2. Department of Bioengineering and Therapeutic Sciences, UCSF
  • 3. Department of Molecular and Cellular Physiology, Stanford University
  • 4. LIX, Ecole Polytechnique, CNRS, Inria, Université Paris-Saclay
  • 5. Department of Molecular and Cellular Physiology, Stanford University; SLAC National Accelerator Laboratory, Stanford University

Description

Benchmark dataset and prospective cases tested for the development of qFit-ligand. Files included: refined single conformer models, un-refined qFit-ligand multiconformer models, and refined qFit-ligand multiconformer models. 

Files

Files (56.9 MB)

Name Size Download all
md5:389b455bf229f4ca3e43f93815aebad9
56.9 MB Download