Journal Of Computer-aided Molecular Design高引用文章

• Overview of the SAMPL6 host-guest binding affinity prediction challenge

  引用次数：34

• D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies

  引用次数：31

• D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings

  引用次数：27

• Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges

  引用次数：16

• Performance of HADDOCK and a simple contact-based protein-ligand binding affinity predictor in the D3R Grand Challenge 2

  引用次数：12

• pK(a)measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments

  引用次数：12

• SAMPL6 host-guest blind predictions using a non equilibrium alchemical approach

  引用次数：11

• Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?

  引用次数：10

• Predicting ligand binding affinity using on- and off-rates for the SAMPL6 SAMPLing challenge

  引用次数：10

• High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge

  引用次数：10