Journal Of Computer-aided Molecular Design SCIE

文章名称引用次数

• Overview of the SAMPL6 host-guest binding affinity prediction challenge34
• D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies31
• D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings27
• Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges16
• Performance of HADDOCK and a simple contact-based protein-ligand binding affinity predictor in the D3R Grand Challenge 212
• pK(a)measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments12
• SAMPL6 host-guest blind predictions using a non equilibrium alchemical approach11
• Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?10
• Predicting ligand binding affinity using on- and off-rates for the SAMPL6 SAMPLing challenge10
• High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge10