The emerging potential of interactive virtual reality in drug discovery

Rebecca K Walters, Ella M Gale, Jonathan Barnoud, David R Glowacki, Adrian J Mulholland*

*Corresponding author for this work

Research output: Contribution to journalReview article (Academic Journal)peer-review

11 Citations (Scopus)
40 Downloads (Pure)


The potential of virtual reality (VR) to contribute to drug design and development has been recognised for many years. Hardware and software developments now mean that this potential is beginning to be realised, and VR methods are being actively used in this sphere. A recent advance is to use VR not only to visualise and interact with molecular structures, but also to interact with molecular dynamics simulations ‘on the fly’ (interactive molecular dynamics in VR, IMD-VR), which is useful not only for flexible docking but also to examine binding processes and conformational changes. IMD-VR has been shown to be useful for creating complexes of ligands bound to target proteins, e.g., recently applied to predict binding modes of designed peptide inhibitors of the SARS-CoV-2 main protease. In this review, we use the term ‘interactive VR’ to refer to software where interactivity is an inherent part of the user VR experience e.g., in making structural modifications or interacting with a physically rigorous molecular dynamics (MD) simulation, as opposed to simply using VR controllers to rotate and translate the molecule for enhanced visualisation. Here, we describe these methods and their application to problems relevant to drug discovery, highlighting the possibilities that they offer in this arena. The ease of viewing and manipulating molecular structures and dynamics, using powerful, accessible VR hardware, and the ability to modify structures on the fly (e.g., adding or deleting atoms) — and for groups of researchers to work together in the same virtual environment — makes modern interactive VR a valuable tool to add to the armoury of drug design and development methods.
Original languageEnglish
Pages (from-to)685-698
Number of pages14
JournalExpert Opinion on Drug Discovery
Issue number7
Early online date31 May 2022
Publication statusE-pub ahead of print - 31 May 2022

Bibliographical note

Funding Information:
This work received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme. It was also supported by the Engineering and Physical Sciences Research Council (EPSRC), The Royal Society and the Axencia Galega de Innovación. RK Walters thanks the Engineering and Physical Sciences Research Council (EPSRC) for a PhD studentship. J Barnoud acknowledges funding from the EPSRC(programme grant EP/P021123/1[HD1]) and financial support from the Agencia Estatal de Investigación (Spain) (REFERENCIA DEL PROYECTO/AEI/CÓDIGO AXUDA), the Xunta de Galicia - Consellería de Cultura, Educación e Universidade (Centro de investigación de Galicia accreditation 2019-2022 ED431G-2019/04, Reference Competitive Group accreditation 2021-2024, CÓDIGO AXUDA) and the European Union (European Regional Development Fund - ERDF)[BJ2]. DR Glowacki acknowledges support from the European Research Council through consolidator grant NANOVR 866559, and also thanks the Axencia Galega de Innovación for funding as an ‘Investigador Distinguido’ through the Oportunius Program. AJ Mulholland acknowledges funding from the EPSRC (grant number EP/M022609/1, CCPBioSim). AJ Mulholland also thanks the ERC for the PREDACTED Advanced Grant (Grant agreement No. 101021207). The authors have no other relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript apart from those disclosed.

Publisher Copyright:
© 2022 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group.


  • nteractive virtual reality
  • interactive molecular dynamics
  • human computer interaction
  • On-the-fly drug design
  • head mounted displays


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