Lewis Mervin
Lewis Mervin
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Target prediction utilising negative bioactivity data covering large chemical space
LH Mervin, AM Afzal, G Drakakis, R Lewis, O Engkvist, A Bender
Journal of cheminformatics 7, 1-16, 2015
Trisubstituted-imidazoles induce apoptosis in human breast cancer cells by targeting the oncogenic PI3K/Akt/mTOR signaling pathway
CD Mohan, V Srinivasa, S Rangappa, L Mervin, S Mohan, S Paricharak, ...
PLoS One 11 (4), e0153155, 2016
Uncertainty quantification in drug design
LH Mervin, S Johansson, E Semenova, KA Giblin, O Engkvist
Drug discovery today 26 (2), 474-489, 2021
Toward understanding the cold, hot, and neutral nature of Chinese medicines using in silico mode-of-action analysis
X Fu, LH Mervin, X Li, H Yu, J Li, SZ Mohamad Zobir, A Zoufir, Y Zhou, ...
Journal of chemical information and modeling 57 (3), 468-483, 2017
Understanding cytotoxicity and cytostaticity in a high-throughput screening collection
LH Mervin, Q Cao, IP Barrett, MA Firth, D Murray, L McWilliams, ...
ACS chemical biology 11 (11), 3007-3023, 2016
Optimizing the Cell Painting assay for image-based profiling
BA Cimini, SN Chandrasekaran, M Kost-Alimova, L Miller, A Goodale, ...
Nature protocols 18 (7), 1981-2013, 2023
Novel adamantanyl-based thiadiazolyl pyrazoles targeting EGFR in triple-negative breast cancer
A Sebastian, V Pandey, CD Mohan, YT Chia, S Rangappa, J Mathai, ...
ACS omega 1 (6), 1412-1424, 2016
Orthologue chemical space and its influence on target prediction
LH Mervin, KC Bulusu, L Kalash, AM Afzal, F Svensson, MA Firth, I Barrett, ...
Bioinformatics 34 (1), 72-79, 2018
JUMP Cell Painting dataset: morphological impact of 136,000 chemical and genetic perturbations
SN Chandrasekaran, J Ackerman, E Alix, DM Ando, J Arevalo, M Bennion, ...
Biorxiv, 2023.03. 23.534023, 2023
Comparison of chemical structure and cell morphology information for multitask bioactivity predictions
MA Trapotsi, LH Mervin, AM Afzal, N Sturm, O Engkvist, IP Barrett, ...
Journal of chemical information and modeling 61 (3), 1444-1456, 2021
Cell morphological profiling enables high-throughput screening for PROteolysis TArgeting Chimera (PROTAC) phenotypic signature
MA Trapotsi, E Mouchet, G Williams, T Monteverde, K Juhani, R Turkki, ...
ACS Chemical Biology 17 (7), 1733-1744, 2022
Melloddy: Cross-pharma federated learning at unprecedented scale unlocks benefits in qsar without compromising proprietary information
W Heyndrickx, L Mervin, T Morawietz, N Sturm, L Friedrich, A Zalewski, ...
Journal of chemical information and modeling, 2023
A Nano-MgO and ionic liquid-catalyzed ‘green’synthesis protocol for the development of adamantyl-imidazolo-thiadiazoles as anti-tuberculosis agents targeting sterol 14α …
S Anusha, B Cp, CD Mohan, J Mathai, S Rangappa, S Mohan, Chandra, ...
PLoS One 10 (10), e0139798, 2015
Industry-scale orchestrated federated learning for drug discovery
M Oldenhof, G Ács, B Pejó, A Schuffenhauer, N Holway, N Sturm, ...
Proceedings of the AAAI Conference on Artificial Intelligence 37 (13), 15576 …, 2023
Comparison of scaling methods to obtain calibrated probabilities of activity for protein–ligand predictions
LH Mervin, AM Afzal, O Engkvist, A Bender
Journal of Chemical Information and Modeling 60 (10), 4546-4559, 2020
Current trends in drug sensitivity prediction
I Cortes-Ciriano, L H Mervin, A Bender
Current pharmaceutical design 22 (46), 6918-6927, 2016
Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases
L Kalash, C Val, J Azuaje, MI Loza, F Svensson, A Zoufir, L Mervin, ...
Journal of cheminformatics 9, 1-19, 2017
Systemic neurotransmitter responses to clinically approved and experimental neuropsychiatric drugs
HR Noori, LH Mervin, V Bokharaie, Ö Durmus, L Egenrieder, S Fritze, ...
Nature Communications 9 (1), 4699, 2018
Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty
LH Mervin, MA Trapotsi, AM Afzal, IP Barrett, A Bender, O Engkvist
Journal of Cheminformatics 13, 1-17, 2021
Reinvent 4: Modern AI–driven generative molecule design
HH Loeffler, J He, A Tibo, JP Janet, A Voronov, LH Mervin, O Engkvist
Journal of Cheminformatics 16 (1), 20, 2024
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