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EARLY DRUG DISCOVERY
For the rapid, large-scale exploration of chemical space
to identify novel chemical matter that satisfies multiple development parameters
Library Screening
Similarity search
Suggest compounds chemically or structurally similar to a target one, out of available ones, or cheaper to synthesis
Perform high-throughput screening
to examine millions of compounds quickly
PROPERTIES PREDICTION
For asset of compounds predicts their properties and select only candidates
with desired characteristics
MOLECULAR AFFINITY
Predict affinities (binding strength) between pools of receptors (proteins) and ligands (small organic molecules); rate them
by the strength of bindings
Top N candidates
Clinicals trials