Scoring functions have been heavily criticized as long as they exist. Some work on this target, others on another target, but there are few, if any that work consistently well on all targets.<br/>One possible explanation and certainly a drawback could be that existing scoring functions look at favorable interactions, neglecting those interactions that are unmet, which consequently brings into a virtual screening a lot of false positives.<br/><br/>BioSolveIT's scoring function Hyde takes on these challenges and is radically different. It is based on pure physico-chemical principles and takes into account hydrogen bonding and the hydrophobic effect. It penalizes missing interactions, wherever a hydrogen bond is not established or a group is misplaced in the active site. This effectively rules out most false positives.<br/>There are cases, however where there is hardly coincidence between the experimental and the calculated affinity. Does this mean Hyde does not work as reliably as we expect? We will look at examples and check who we should trust: our crystal structures or the Hyde scoring function.

Scoring doesn't work -- or does it?

249th National Meeting (2015)

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