molecular fingerprinting 7 molecular fingerprints 5 Article 4 prediction 4 Computational Biology 3 Humans 3 Neural Networks, Computer 3 Proteins 3 article 3 biology 3 conformation 3 controlled study 3 human 3 machine learning 3 Amino acids 2 Chemistry, Pharmaceutical 2 Comparative experiments 2 Computational Chemistry 2 Drug development 2 Drug interactions 2 Drug-target interactions 2 Drug–target interaction 2 Embeddings 2 FDA approved drugs 2 Forecasting 2 Graph neural network 2 Graph neural networks 2 Heterogeneous graph 2 Heterogeneous information 2 Heterogeneous networks 2