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Drug Discovery with AI – Targets, Designs, Selection

Artificial intelligence is revolutionizing drug development by accelerating the identification of promising drug targets and designing new molecules with optimized properties.

mysimulator teamUpdated June 2026≈ 3 min read▶ Open the simulation

Targets, Molecule Design/Generation, Docking, ADMET, Candidate Prioritization

Targets Design Docking ADMET Prioritization

The cost of screening is 10–30%

Data? ELN/LIMS/Publications.

Generation? DG/VAEs/LLM.

Docking? Templates/sites.

live demo · related simulation● LIVE

From Target Identification and Compound Design to ADMET, Repositioning

Targets Design ADMET Clinical

Target identification based on omics data.

Frequently asked questions

What is the likelihood of success in clinical stages?

Likelihood of success in clinical stages.

What standardization is required for datasets/chemoformats?

Standardization of datasets/chemoformats.

How should models be validated – uncertainty/limitations?

Validation of models, uncertainty/limitations.

What legal risks are associated with databases/patents?

Licenses of databases/patents/legal risks.

▶ Try it live

Everything above runs in your browser — open Hash Function Avalanche Visualizer and change the parameters while it is running. Nothing is installed, nothing is uploaded, the whole model lives in one tab.

▶ Open Hash Function Avalanche Visualizer simulation