|
1
|
Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database.
|
J Chem Inf Model
|
2010
|
4.38
|
|
2
|
Comparison of shape-matching and docking as virtual screening tools.
|
J Med Chem
|
2007
|
3.09
|
|
3
|
The SAMPL2 blind prediction challenge: introduction and overview.
|
J Comput Aided Mol Des
|
2010
|
1.53
|
|
4
|
How to do an evaluation: pitfalls and traps.
|
J Comput Aided Mol Des
|
2008
|
1.43
|
|
5
|
In vitro and in vivo activity of novel small-molecule inhibitors targeting the pleckstrin homology domain of protein kinase B/AKT.
|
Cancer Res
|
2009
|
1.08
|
|
6
|
SAMPL3: blinded prediction of host-guest binding affinities, hydration free energies, and trypsin inhibitors.
|
J Comput Aided Mol Des
|
2012
|
1.01
|
|
7
|
SAMPL2 challenge: prediction of solvation energies and tautomer ratios.
|
J Comput Aided Mol Des
|
2010
|
0.91
|
|
8
|
Analysis of SM8 and Zap TK calculations and their geometric sensitivity.
|
J Comput Aided Mol Des
|
2010
|
0.88
|
|
9
|
Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK.
|
J Comput Aided Mol Des
|
2014
|
0.82
|