I suspect this is the case, at least in some areas. Robotics has been used, along with other smaller-scale/faster systems, to screen corporate databases of O(m

I suspect this is the case, at least in some areas. Robotics has been used, along with other smaller-scale/faster systems, to screen corporate databases of O(million) compounds for activity vs. new targets. They've also had chip-based, multi-sensor setups for decades. Given the sheer amount of $$ floating about this business, if they can buy it, they have. As soon as it was available. Compared to the cost of failure, the cost of hardware or software is small. And the chemical modeling researchers were playing with machine learning/neural nets in the previous century (Gasteiger, amongst others). The problem then, as now, was that the number of statistical methods to build models greatly exceeded the amount of data that was available. And even companies that have grown by acquisition (Pfizer, for example) didn't get clean data they could aggregate - and much of it was on paper.