The emerging potential of interactive virtual reality in drug discovery

ABSTRACT

Introduction

The potential of virtual reality (VR) to contribute to drug design and development has been recognized for many years. A recent advance is to use VR not only to visualize and interact with molecules, but also to interact with molecular dynamics simulations ‘on the fly’ (interactive molecular dynamics in VR, IMD-VR), which is useful for flexible docking and examining binding processes and conformational changes.

Areas Covered

The authors 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 using VR controllers to rotate and translate the molecule for enhanced visualization. Here, they describe these methods and their application to problems relevant to drug discovery, highlighting the possibilities that they offer in this arena.

Expert opinion

The ease of viewing and manipulating molecular structures and dynamics, using 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 armory of drug design and development methods.

KEYWORDS:

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

Article highlights

• Interactive VR here refers to software where the user can alter the molecular structure of the system in VR, i.e. not just using controllers to interactively change the view of the system by e.g. translating or rotating the object.

• Interactive VR users can interact with physically rigorous molecular dynamics simulations to steer the simulation, by simply reaching out, taking hold of the atoms, and guiding them around the simulation space, e.g. to open or close protein loops, and flexibly dock drugs to protein targets.

• Head mounted displays (HMDs) are the best VR hardware to use for interactive biomolecular modelling and manipulation.

• Interactive VR also allows new ways for drug designers to collaborate virtually, e.g. using the cloud.

This box summarizes key points contained in the article.

Reviewer disclosures

Peer reviewers on this manuscript have no relevant financial or other relationships to disclose.

Additional information

Funding

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.