SIDO is a phamacology dataset

SIDO (SImple Drug Operation mechanisms) contains descriptors of molecules, which have been tested against the AIDS HIV virus. The target values indicate the molecular activity (+1 active, -1 inactive). The causal discovery task is to uncover causes of molecular activity among the molecule descriptors. This would help chemists in the design of new compounds, retaining activity, but having perhaps other desirable properties (less toxic, easier to administer).
The molecular descriptors were generated programmatically from the three dimensional description of the molecule, with several programs used by pharmaceutical companies for QSAR studies (Quantitative Structure-Activity Relationship). For example, a descriptor may be the number of carbon molecules, the presence of an aliphatic cycle, the length of the longest saturated chain, etc. The dataset includes 4932 variables (other than the target), which are either molecule descriptors (all potential causes of the target) or "probes" (artificially generated variables, which are not causes of the target). The training set and the unmanipulated test set are similarly distributed. They are constructed such that some of the "probes" are effects (consequences) of the target and/or of other real variables, and some are unrelated to the target or other real variables. Hence, both in the training set and the unmanipulated test set, all the probes are non-causes of the target, yet some of them may be predictive of the target. In the manipulated test set, all the "probes" are "manipulated" in every sample by an "external agent" (i.e. set to given values, not affected by the dynamics of the system) and can therefore not be relied upon to predict the target.
The identity of the probes is concealed. They are used to assess the effectiveness of the algorithms to dismiss non-causes of the target for making predictions in manipulated test data.

Download the data.