Aspirin, Ibuprofen, Naproxen, Diflunisal, Flurbiprofen), the similarity index is 0.57 (0.71 in terms of shape and 0.47 in terms of electrostatic potential), whereas for the family of 22 drugs targeting mitogen-activated protein (MAP) kinase p38α, the corresponding numbers are 0.58 (0.74, 0.49). Such comparisons can serve as an independent validation that similarities captured by our AI methods are generally in line with traditional conformational-analysis approaches.