<div dir="ltr">This may be a general question that applies to all of the DOCK software suite, or only certain parts:<div><br></div><div>If one were to perform a screening of 100 small compounds (eg from ZINC) using DOCK6 (grid energy and/or AMBER score) and the workload was split between two different architectures (32-bit/64-bit, different compiler versions), are there any issues with using the results ranked by energy score? For this described situation, 50 compounds screened on each machine, same target, same input files/parameters. </div>
<div><br></div><div>I'm asking this because if I run the same set of compounds on two different architectures, I get similar results with similar rankings and scores, but sometimes there is the occasional swing in score for some of the compounds (eg -20 --> -8 for grid energy score). These large changes in score are obviously discomforting, but even the small changes (-20 --> -19) could cause a significant shift in rankings when screen large datasets on the order of 10^5 or 10^6. </div>
<div><br></div><div>Those most familiar with the DOCK algorithms might know best. Is the difference in score coming from different architectures something to do with the calculation of the score? or the orientation/confirmation of the compounds by anchor-and-grow? </div>
<div><br></div><div>I felt that the limited sampling of the search space results in the fact that one can never produce a TRUE score, but more sampling does narrow the window of discrepancy in energy score for the same compound DOCKed on two different architectures, leading me to believe the conformation search is at fault.</div>
<div><br></div><div>Any insight into this would be greatly appreciated, thanks!</div><div><br></div><div>-Marshall</div><div><br></div><div>UC San Diego Bioengineering </div></div>