autodock-vina drug-discovery interaction-fingerprinting molecular-docking virtual-screening

computational-biology distributed-computing molecular-docking ray virtual-screening

Chemistry (33%)

active-learning bayesian-optimization chemistry drug-discovery evidential-deep-learning molecule neural-network uncertainty virtual-screening

bioinformatics covid19 ddi deep-learning drug-discovery drug-drug-interaction drug-property-prediction drug-repurposing drug-target-interaction drug-target-interactions dti-prediction ppi protein-function-prediction protein-protein-interaction qsar repurposing-drugs side-effects toolkit virtual-screening

benchmark rna rna-ligand virtual-screening

autodock-vina cheminformatics drug-design google-colab molecular-docking plip virtual-screening

cheminformatics molecular-fingerprints rna virtual-screening

consensus molecular-docking protein-ligand-scoring scoring virtual-screening