| AI | artificial intelligence |
| API | active pharmaceutical ingredient |
| CED | cohesive energy density |
| COSMO-RS | conductor-like screening model for real solvents |
| CSD | Cambridge structural database |
| FDA | food and drug administration |
| GSF | griseofulvin |
| MC | molecular complementarity |
| MEPs | molecular electrostatic potential surfaces |
| MIN | minoxidil |
| ML | machine learning |
| MOP | 2-amino-4,6-dimethoxypyrimidine |
| PLS-DA | partial least square discriminant analysis |
| REG | regorafenib |
| SPN | spironolactone |
| T2 | 5,5′-di(pyridin-4-yl)-2,2′-bithiophene |
| TDZH | 1,2,4-thiadiazole derivative |