|From in silico target prediction to multi-target drug design: Current databases, methods and applications|
A Koutsoukas, B Simms, J Kirchmair, PJ Bond, AV Whitmore, S Zimmer, ...
Journal of proteomics 74 (12), 2554-2574, 2011
|In silico target predictions: defining a benchmarking data set and comparison of performance of the multiclass Naïve Bayes and Parzen-Rosenblatt window|
A Koutsoukas, R Lowe, Y KalantarMotamedi, HY Mussa, W Klaffke, ...
Journal of chemical information and modeling 53 (8), 1957-1966, 2013
|Deep-learning: investigating deep neural networks hyper-parameters and comparison of performance to shallow methods for modeling bioactivity data|
A Koutsoukas, KJ Monaghan, X Li, J Huan
Journal of cheminformatics 9 (1), 1-13, 2017
|How diverse are diversity assessment methods? A comparative analysis and benchmarking of molecular descriptor space|
A Koutsoukas, S Paricharak, WRJD Galloway, DR Spring, AP IJzerman, ...
Journal of chemical information and modeling 54 (1), 230-242, 2014
|Chemogenomics approaches to rationalizing the mode-of-action of traditional Chinese and Ayurvedic medicines|
F Mohd Fauzi, A Koutsoukas, R Lowe, K Joshi, TP Fan, RC Glen, ...
Journal of Chemical Information and Modeling 53 (3), 661-673, 2013
|Anti-cancer drug development: computational strategies to identify and target proteins involved in cancer metabolism|
L Mak, S Liggi, L Tan, K Kusonmano, J M Rollinger, A Koutsoukas, ...
Current pharmaceutical design 19 (4), 532-577, 2013
|Extending in silico mechanism-of-action analysis by annotating targets with pathways: application to cellular cytotoxicity readouts|
S Liggi, G Drakakis, A Koutsoukas, I Cortes–Ciriano, P Martínez–Alonso, ...
Future medicinal chemistry 6 (18), 2029-2056, 2014
|Diversity Selection of Compounds Based on ‘Protein Affinity Fingerprints’ Improves Sampling of Bioactive Chemical Space|
HP Nguyen, A Koutsoukas, F Mohd Fauzi, G Drakakis, M Maciejewski, ...
Chemical biology & drug design 82 (3), 252-266, 2013
|Predictive toxicology: modeling chemical induced toxicological response combining circular fingerprints with random forest and support vector machine|
A Koutsoukas, J St Amand, M Mishra, J Huan
Frontiers in Environmental Science 4, 11, 2016
|Improving the prediction of organism-level toxicity through integration of chemical, protein target and cytotoxicity qHTS data|
CHG Allen, A Koutsoukas, I Cortés-Ciriano, DS Murrell, TE Malliavin, ...
Toxicology research 5 (3), 883-894, 2016
|Comparing global and local likelihood score thresholds in multiclass laplacian-modified naive bayes protein target prediction|
G Drakakis, A Koutsoukas, S C Brewerton, M J Bodkin, D A Evans, ...
Combinatorial chemistry & high throughput screening 18 (3), 323-330, 2015
|Experimental validation of in silico target predictions on synergistic protein targets|
I Cortes-Ciriano, A Koutsoukas, O Abian, RC Glen, A Velazquez-Campoy, ...
MedChemComm 4 (1), 278-288, 2013
|Linking Ayurveda and Western medicine by integrative analysis|
FM Fauzi, A Koutsoukas, R Lowe, K Joshi, TP Fan, RC Glen, A Bender
Journal of Ayurveda and integrative medicine 4 (2), 117, 2013
|Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory|
DP Metcalf, A Koutsoukas, SA Spronk, BL Claus, DA Loughney, ...
The Journal of chemical physics 152 (7), 074103, 2020
|Investigating multiview and multitask learning frameworks for predicting drug-disease associations|
SN Chandrasekaran, A Koutsoukas, J Huan
Proceedings of the 7th ACM International Conference on Bioinformatics …, 2016
|Using machine learning techniques for rationalising phenotypic readouts from a rat sleeping model|
G Drakakis, A Koutsoukas, SC Brewerton, DDE Evans, A Bender
Journal of Cheminformatics 5 (1), 1-1, 2013
|Chemoghemogenomics approaches in rationalizing compound action of traditional Chinese and Ayurvedic medicines|
FM Fauzi, A Koutsoukas, R Lowe, K Joshi, TP Fan, A Bender
European Journal of Integrative Medicine 1 (6), 131-132, 2014
|Computer‐aided (in silico) approaches in the mode‐of‐action analysis and safety assessment of Ostarine and 4‐methylamphetamine|
F Mohd Fauzi, A Koutsoukas, A Cunningham, A Gallegos, R Sedefov, ...
Human Psychopharmacology: Clinical and Experimental 28 (4), 365-378, 2013
|In-Silico Extraction of Design Ideas Using MMPA-by-QSAR and its Application on ADME Endpoints|
A Koutsoukas, G Chang, CE Keefer
Journal of chemical information and modeling 59 (1), 477-485, 2018
|Annotating targets with pathways: extending approaches to mode of action analysis|
S Liggi, A Koutsoukas, YK Motamedi, RC Glen, A Bender
Journal of Cheminformatics 5 (1), 1-1, 2013