| AI | Artificial intelligence |
| DL | Deep learning |
| HTS | High throughput screening |
| vdW | van der Waals |
| VS | Virtual screening |
| SBVS | Structure-based virtual screening |
| HIV | Human Immunodeficiency Virus |
| GA | Genetic algorithm |
| MC | Monte Carlo |
| SVM | Support vector machine |
| VAE | Variational autoencoder |
| RF | Random forest |
| ANN | Artificial neural network |
| DNN | Deep neural network |
| GAN | Generative adversarial network |
| ADMET | Absorption, distribution, metabolism, excretion and toxicity |
| GSK | GlaxoSmithKline |
| RANC | Reinforced adversarial neural computer |
| RL | Reinforcement learning |
| MD | Molecular dynamics |
| GPCRs | G-protein-coupled receptors |
| STATs | Signal transducers and transcription activators |
| 3D | Three-dimensional |
| RNN | Recurrent neural network |
| ML | Machine learning |
| SBDD | Structure-based drug design |
| PDB | Protein data bank |
| NN | Neural Network |
| QSAR | Quantitative structure–activity relationship |
| QED | Quantitative estimate of drug-likeness |
| SMILES | Simplified molecular-input line-entry system |