The emerging potential of interactive virtual reality in drug discovery

Autor: Rebecca K. Walters, Ella M. Gale, Jonathan Barnoud, David R. Glowacki, Adrian J. Mulholland

Publikováno v: Walters, R K, Gale, E M, Barnoud, J, Glowacki, D R & Mulholland, A J 2022, ' The emerging potential of interactive virtual reality in drug discovery ', Expert Opinion on Drug Discovery . https://doi.org/10.1080/17460441.2022.2079632

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

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7712abb68d9b27c34fa8f4751c4c8ee6
https://pubmed.ncbi.nlm.nih.gov/35638298

Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding

Autor: Petra Lukacik, Victor Mikhailov, Tika R. Malla, Fernanda Duarte, Rebecca M. Twidale, Claire Strain-Damerell, Alessio Lodola, Deborah K. Shoemark, Vicent Moliner, Christopher J. Schofield, Martin A. Walsh, Helen M. Deeks, Luigi Genovese, Tobias John, Rebecca K. Walters, C. David Owen, David R. Glowacki, Garrett M. Morris, James Spencer, William Dawson, Marc A. Moesser, Adrian J. Mulholland, H. T. Henry Chan, Takahito Nakajima, Eidarus Salah, Tristan Johnston-Wood, Katarzyna Świderek, Richard B. Sessions

Publikováno v: Chan, H T H, Moesser, M A, Walters, R K, Malla, T R, Twidale, R M, John, T, Deeks, H M, Johnston-Wood, T, Mikhailov, V, Sessions, R B, Dawson, W, Salah, E, Lukacik, P, Strain-Damerell, C, Owen, C D, Nakajima, T, Świderek, K, Lodola, A, Moliner, V, Glowacki, D R, Spencer, J, Walsh, M A, Schofield, C J, Genovese, L, Shoemark, D K, Mulholland, A J, Duarte, F & Morris, G M 2021, ' Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding ', Chemical Science, vol. 12, no. 41, pp. 13686-13703 . https://doi.org/10.1039/D1SC03628A, https://doi.org/10.1039/d1sc03628a

The main protease (Mpro) of SARS-CoV-2 is central to viral maturation and is a promising drug target, but little is known about structural aspects of how it binds to its 11 natural cleavage sites. We used biophysical and crystallographic data and an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50c512a698daef6740becef11c04e70c
https://research-information.bris.ac.uk/en/publications/49ca35cb-c19f-4d6d-bcab-d61edab231ca

Discovery of SARS-CoV-2 M

Autor: H T Henry, Chan, Marc A, Moesser, Rebecca K, Walters, Tika R, Malla, Rebecca M, Twidale, Tobias, John, Helen M, Deeks, Tristan, Johnston-Wood, Victor, Mikhailov, Richard B, Sessions, William, Dawson, Eidarus, Salah, Petra, Lukacik, Claire, Strain-Damerell, C David, Owen, Takahito, Nakajima, Katarzyna, Świderek, Alessio, Lodola, Vicent, Moliner, David R, Glowacki, James, Spencer, Martin A, Walsh, Christopher J, Schofield, Luigi, Genovese, Deborah K, Shoemark, Adrian J, Mulholland, Fernanda, Duarte, Garrett M, Morris

Publikováno v: Chemical Science

The main protease (Mpro) of SARS-CoV-2 is central to viral maturation and is a promising drug target, but little is known about structural aspects of how it binds to its 11 natural cleavage sites. We used biophysical and crystallographic data and an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::f23645c9d6dffc0b657e176904c08e7f
https://pubmed.ncbi.nlm.nih.gov/34760153

Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework

Autor: Rebecca K. Walters, Simon J. Bennie, Robin J. Shannon, Michael B. O'Connor, Helen M. Deeks, Thomas J. Mitchell, Alex J. Jones, Alexander Jamieson-Binnie, David R. Glowacki, Adrian J. Mulholland

Publikováno v: O'Connor, M B, Bennie, S J, Deeks, H M, Jamieson-Binnie, A, Jones, A J, Shannon, R J, Walters, R, Mitchell, T J, Mulholland, A J & Glowacki, D R 2019, ' Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding : An open-source multi-person framework ', Journal of Chemical Physics, vol. 150, no. 22, 220901 . https://doi.org/10.1063/1.5092590

© 2019 Author(s). As molecular scientists have made progress in their ability to engineer nanoscale molecular structure, we face new challenges in our ability to engineer molecular dynamics (MD) and flexibility. Dynamics at the molecular scale diffe

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fbac747b0e7f823f1bfb63d1e6549960
http://arxiv.org/abs/1902.01827