Inteligencia Artificial; Descubrimiento de Drogas; Diseño de Fármacos; Redes Neurales de la Computación

AI; Active learning; CADD; CNN; ChEMBL; Chemical space; Computer-aided drug design; DMPK; DNN; Data augmentation; De novo generation; Deep generative models; Deep neural networks; Docking; Drug design; FEP; GAN; LSTM; Library design; Long short-term memory; MPO; Medicinal chemistry; Molecular design; Molecular graph; Multi-objective optimization; Neural networks; PubChem; QSAR; REINVENT; RNN; Reinforcement Learning; SMILES; Scoring function; Synthetic accessibility; VAE