What is it about?

This article explains how virtual reality helps researchers visualize and interact with 3D, time‑changing protein–ligand structures. It outlines three interactive levels—examining, exploring, and manipulating—showing how VR can speed flexible docking, reveal hidden pocket geometry, and enable multi‑user collaboration. It reviews current tools (e.g., ChimeraX, Nanome, UnityMol, iMD‑VR) and industry feedback on benefits and barriers, including workflow integration, ergonomics, and AI synergy.

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Why is it important?

Drug design is a 4D puzzle: molecules move and change shape. VR restores depth and motion, improving spatial understanding, hypothesis generation, and team communication. It can accelerate tasks where 2D screens struggle, make complex AI outputs more intelligible, and help medicinal chemists and modelers converge on better designs faster. Clear visualization reduces errors, guides modifications, and can shorten cycles from idea to candidate.

Perspectives

Our takeaway is simple: VR lets teams see and ‘touch’ the 4D puzzle of drug design together. The next step is weaving VR into real pipelines—ELNs, modeling suites, data stores—while pairing it with AI for smart guidance. Multi‑user sessions should become routine: align on pockets, poses, and SAR decisions in minutes, not meetings. Method‑wise, we’ll extend interactive MD to quantify pathways and free energies, benchmarking against automated docking. And yes, usability matters—lighter headsets, better hand‑tracking, enterprise‑grade security. Finally, VR/AR is a superb training ground to build shared 3D intuition across chemists, modelers, and structural biologists.

Dr Marc Baaden
CNRS

Read the Original

This page is a summary of: Virtual reality in drug design: Benefits, applications and industrial perspectives, Current Opinion in Structural Biology, June 2025, Elsevier,
DOI: 10.1016/j.sbi.2025.103044.
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