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Why is there a discrepancy between the final fitness score and the calculated fitness score (from individual terms) of a docking performed using the GOLD API?
… Under some circumstances when using the GOLD API there may be a discrepancy between the calculated fitness score and the final fitness score displayed …
… During a docking run GOLD scores solutions according to a fitness function. GOLD offers a choice of fitness functions for scoring: GoldScore, ChemScore, ASP …
… fitness function rankings and/or ligand log files and/or initialised ligand files. It is also possible to filter output according to fitness by: rejecting …
… Consecutive dockings using the same input files will not give identical solutions or fitness scores. The reason for this is fundamental to the way in which …
What is the difference between the GoldScore, ChemScore, ASP and ChemPLP scoring functions provided with GOLD?
… The GoldScore, ChemScore, ASP (the Astex Statistical Potential) and ChemPLP fitness scores are dimensionless. However in each case the scale of the score gives …
… are derived from the map using a Gaussian fitting procedure and results are displayed as discrete points within the three-dimensional SuperStar map. The positions …
… or difficult to interpret. Any issues with the chemistry or the layout of the 2D diagram created for structures that fit the criteria for the CSD …
… motion, and accurate treatment of waters to name two). Sometimes a correlation between fitness score and binding affinity can be observed. If so, care must be taken …
… Yes, using the Rescore solutions tick box in the Fitness & Search Options section under Global Options when using the GOLD Setup GUI. Rescoring, like docking …
… that fit the criteria for the CSD a chemical diagram for the structure will be created by our team of expert scientific editors during the validation process. …
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