Selection of Publications
Review showing how AI can be used for natural product derived drugs (review):
Artificial intelligence for natural product drug discovery.Mullowney, Michael W., Katherine R. Duncan, Somayah S. Elsayed, Neha Garg, Justin JJ van der Hooft, Nathaniel I. Martin, David Meijer et al. Nature Reviews Drug Discovery 22, no. 11 (2023): 895-916.
First paper to apply deep learning to large scale drug discovery data (AI):
Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set.Lenselink, Eelke B., Niels Ten Dijke, Brandon Bongers, George Papadatos, Herman WT Van Vlijmen, Wojtek Kowalczyk, Adriaan P. IJzerman, and Gerard JP Van Westen. Journal of cheminformatics 9, no. 1 (2017): 45.
AI approaches based on bothn chemical and target data (review):
Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets, GJP van Westen, JK Wegner, AP IJzerman, HWT van Vlijmen, A Bender, MedChemComm 2 (1), 16-30
Data mining based personalized medicine for HIV patients (data mining):
Significantly improved HIV inhibitor efficacy prediction employing proteochemometric models generated from antivirogram data, GJP van Westen, A Hendriks, JK Wegner, AP IJzerman, HWT van Vlijmen, et al, PLoS Comput Biol 9 (2), e1002899
Data based detection and prediction of Alzheimer’s disease (image analysis):
Random Forest ensembles for detection and prediction of Alzheimer's disease with a good between-cohort robustness, AV Lebedev, E Westman, GJP Van Westen, MG Kramberger, et al, NeuroImage: Clinical 6, 115-125
Automatic classification of papers based on their abstracts (text mining):
A document classifier for medicinal chemistry publications trained on the ChEMBL corpus, G Papadatos, GJP van Westen, S Croset, R Santos, S Trubian, et al, Journal of cheminformatics 6 (1), 40
View a complete list on Google scholar: https://scholar.google.nl/citations?user=H7farnwAAAAJ