5 projects
FragPELE
FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a frag_pelement into a core while exploring the protein-ligand conformational space
growai
Coupling active learning approaches with generative models to automatically generate and rank 1M compounds.
cluster-drug-discovery
Cluster techniques for drug discovery
FrAG
FrAG, a new tool for in silico hit-to-lead drug design, capable of growing a frag_pelement into a core while exploring the protein-ligand conformational space
miscellaneous
Retrieve analogs given a query molecule and a database.
