|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), 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
|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
|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
|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
|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
|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, CP Baburajeev, CD Mohan, J Mathai, S Rangappa, S Mohan, ...
PloS one 10 (10), e0139798, 2015
|Current trends in drug sensitivity prediction|
I Cortés-Ciriano, L H Mervin, A Bender
Current pharmaceutical design 22 (46), 6918-6927, 2016
|Computer-aided design of multi-target ligands at A 1 R, A 2A R 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), 1-19, 2017
|Extending in silico protein target prediction models to include functional effects|
LH Mervin, AM Afzal, L Brive, O Engkvist, A Bender
Frontiers in pharmacology 9, 613, 2018
|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), 1-14, 2018
|MOLPRINT 2D-based identification and synthesis of novel chromene based small molecules that target PLA2: validation through chemo-and bioinformatics approaches|
HK Keerthy, HK Vivek, H Bharathkumar, S Rangappa, KC Bulusu, ...
RSC advances 5 (109), 89797-89808, 2015
|Multitask bioactivity predictions using structural chemical and cell morphology information|
MA Trapotsi, I Barrett, L Mervin, AM Afzal, N Sturm, O Engkvist, A Bender
|Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity|
CHG Allen, LH Mervin, SY Mahmoud, A Bender
Journal of cheminformatics 11 (1), 1-19, 2019
|Towards the mode of action of Strobilanthes crispus through integrated computational and experimental analyses|
KK Wong, LH Mervin, A Mazzolari, A Bender, NS Yaacob
Journal of Plant Biochemistry and Biotechnology 26 (4), 451-466, 2017
|Neurochemical underpinning of hemodynamic response to neuropsychiatric drugs: A meta-and cluster analysis of preclinical studies|
LH Mervin, E Mitricheva, NK Logothetis, A Bifone, A Bender, HR Noori
Journal of Cerebral Blood Flow & Metabolism 41 (4), 874-885, 2021
|Uncertainty quantification in drug design|
LH Mervin, S Johansson, E Semenova, KA Giblin, O Engkvist
Drug Discovery Today, 2020
|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
|A comparison of scaling methods to obtain calibrated probabilities of activity for ligand-target predictions|
L Mervin, AM Afzal, O Engkvist, A Bender
|Probabilistic Random Forest Improves Bioactivity Predictions Close to the Classification Threshold by Taking into Account Experimental Uncertainty|
L Mervin, M Trapotsi, AM Afzal, I Barrett, A Bender, O Engkvist