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🧪 Hit Discovery & Virtual Screening

The process of screening millions of molecules to discover 'hits'—initial candidates for drug development. This involves using computational methods and high-throughput techniques to identify potential therapeutic compounds that can interact with specific biological targets, ultimately leading to the identification of promising new drugs.

6 simulations60 fps real-time0 install steps

High-Throughput Screening (HTS)NewMass screening of thousands of molecules against a receptor, visualization of microplates.

Natural Product ExtractionVisualization of the extraction of active compounds from exotic plants/fungi using…

Fragment-Based Drug Design (FBDD)Fragment-based drug design is a strategy aimed at creating an ideal molecule that fits…

Molecular Docking Energy Surface3D energy landscape for molecular docking. The molecule searches for the deepest 'cavity' on…

DNA-Encoded Libraries (DELs)A library of molecules with DNA barcodes. Reading 'hits' using an optical simulator laser.

Phenotypic ScreeningScreening of drugs not on proteins but on the entire live cell. Machine vision records…

About the category

Hit Discovery & Virtual Screening

Three.js · WebGL 60 FPS CC BY 4.0

Quick facts

6interactive simulations in this category

⚡runs at 60 FPS in any modern browser

🌐English, Ukrainian, Polish, Spanish, German, Japanese, Italian, Portuguese (Brazil), French, Arabic, Dutch, Chinese, Korean, Hindi, Turkish, Vietnamese, Russian, Indonesian, Persian, Bengali, Thai, Filipino, Swahili, Urdu, Malay, Tamil, Hebrew, Greek, Punjabi, Amharic, Burmese, Khmer, Georgian, Nepali, Mongolian, Armenian, Sinhala, Lao, Czech, Romanian, Hungarian, Bulgarian, Swedish, Danish, Finnish, Norwegian, Slovak, Croatian, Serbian, Slovenian, Lithuanian, Latvian, Estonian, Icelandic, Albanian, Macedonian, Bosnian, and Maltese

🎓CC BY 4.0 — free for classrooms and LMS embeds

Frequently asked questions

Do I need to install anything to run Hit Discovery & Virtual Screening simulations?▾

No. Everything runs entirely in your browser — no downloads, plugins or accounts. Works in Chrome, Firefox, Edge and Safari; most simulations also work on mobile.

Can I use these simulations for teaching?▾

Yes — all content is free for educational use under CC BY 4.0. Link to any simulation directly or embed it in your LMS with an iframe; no API key required.

Are the models scientifically accurate?▾

They use the same mathematical formulations as professional software, integrated numerically in real time. Each simulation lists its algorithms, and many link to an article explaining the mathematics.

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