Identifying Potential Machine Learning Algorithms for the Simulation of Binding Affinities to Molecularly Imprinted Polymers
暂无分享,去创建一个
Joseph W. Lowdon | Hanne Diliën | Kasper Eersels | Bart van Grinsven | Thomas J. Cleij | Manlio Caldara | Hikaru Ishikura | Malene K. Kvernenes | T. Cleij | H. Diliën | K. Eersels | J. Lowdon | B. Grinsven | Hikaru Ishikura | Manlio Caldara
[1] Horst M. Sulzbach,et al. NMR chemical shielding surface of N‐Acetyl‐N′‐Methylalaninamide: A density functional study , 1997, J. Comput. Chem..
[2] Marta Janczura,et al. Imprinting Technology for Effective Sorbent Fabrication: Current State-of-Art and Future Prospects , 2021, Materials.
[3] Hongfei Xu,et al. Machine Learning and Deep Learning in Chemical Health and Safety: A Systematic Review of Techniques and Applications , 2020, ACS Chemical Health & Safety.
[4] Sergey A. Piletsky,et al. Solid‐Phase Synthesis of Molecularly Imprinted Polymer Nanoparticles with a Reusable Template–“Plastic Antibodies” , 2013, Advanced functional materials.
[5] H. Thatoi,et al. Physicochemical characterization, modelling and optimization of ultrasono-assisted acid pretreatment of two Pennisetum sp. using Taguchi and artificial neural networking for enhanced delignification. , 2017, Journal of environmental management.
[6] Yan Li,et al. A Multitask Approach to Learn Molecular Properties , 2021, J. Chem. Inf. Model..
[7] A. Buleté,et al. High-field and benchtop NMR spectroscopy for the characterization of new psychoactive substances. , 2021, Forensic science international.
[8] Joseph J BelBruno,et al. Molecularly Imprinted Polymers. , 2018, Chemical reviews.
[9] Youngjun Yoo,et al. Hyperparameter optimization of deep neural network using univariate dynamic encoding algorithm for searches , 2019, Knowl. Based Syst..
[10] C. García-Ruiz,et al. Chemical classification of new psychoactive substances (NPS) , 2020 .
[11] N. Pałka,et al. Monitoring the role of enantiomers in the surface modification and adsorption process of polymers imprinted by chiral molecules: theory and practice , 2020, Journal of Materials Science.
[12] Igor V Tetko,et al. A renaissance of neural networks in drug discovery , 2016, Expert opinion on drug discovery.
[13] M. Liechti,et al. Effects of the new psychoactive substances diclofensine, diphenidine, and methoxphenidine on monoaminergic systems , 2018, European journal of pharmacology.
[14] Dongsup Kim,et al. Development of a graph convolutional neural network model for efficient prediction of protein-ligand binding affinities , 2021, PloS one.
[15] Luhua Lai,et al. Computational Chemical Synthesis Analysis and Pathway Design , 2018, Front. Chem..
[16] Jerzy Leszczynski,et al. SMILES‐based optimal descriptors: QSAR analysis of fullerene‐based HIV‐1 PR inhibitors by means of balance of correlations , 2009, J. Comput. Chem..
[17] S. Ambrosini,et al. Solid-phase synthesis of molecularly imprinted nanoparticles for protein recognition. , 2013, Chemical communications.
[18] T. Żołek,et al. A computational exploration of imprinted polymer affinity based on voriconazole metabolites. , 2014, The Analyst.
[19] T. Cleij,et al. Substrate displacement colorimetry for the detection of diarylethylamines , 2019, Sensors and Actuators B: Chemical.
[20] Noof A. Alenazi,et al. Selectivity Enhancement in Molecularly Imprinted Polymers for Binding of Bisphenol A , 2016, Sensors.
[21] Vijay S. Pande,et al. Molecular graph convolutions: moving beyond fingerprints , 2016, Journal of Computer-Aided Molecular Design.
[22] M. Baron,et al. Computationally Designed Perrhenate Ion Imprinted Polymers for Selective Trapping of Rhenium Ions , 2020 .
[23] Eriola Betiku,et al. Modeling and optimization of bioethanol production from breadfruit starch hydrolyzate vis-à-vis response surface methodology and artificial neural network , 2015 .
[24] Klavs F Jensen,et al. RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application , 2019, J. Chem. Inf. Model..
[25] Samuel T Hutchinson,et al. Solvent-Specific Featurization for Predicting Free Energies of Solvation through Machine Learning , 2019, J. Chem. Inf. Model..
[26] Alexandre Tkatchenko,et al. Machine learning for chemical discovery , 2020, Nature Communications.
[27] Jiayu Zhou,et al. Graph convolutional networks for computational drug development and discovery , 2019, Briefings Bioinform..
[28] Joseph W. Lowdon,et al. MIPs for commercial application in low-cost sensors and assays – An overview of the current status quo , 2020, Sensors and Actuators B: Chemical.
[29] C. Banks,et al. Engineering molecularly imprinted polymers (MIPs) for the selective extraction and quantification of the novel psychoactive substance (NPS) methoxphenidine and its regioisomers. , 2018, The Analyst.
[30] Evan N. Feinberg,et al. Improvement in ADMET Prediction with Multitask Deep Featurization. , 2020, Journal of medicinal chemistry.
[31] Claudio N. Cavasotto,et al. Computational chemistry in drug lead discovery and design , 2018, International Journal of Quantum Chemistry.
[32] A. N. Hasanah,et al. An Update on Molecularly Imprinted Polymer Design through a Computational Approach to Produce Molecular Recognition Material with Enhanced Analytical Performance , 2021, Molecules.
[33] Pierre Baldi,et al. Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules , 2013, J. Chem. Inf. Model..
[34] Dongsup Kim,et al. FP2VEC: a new molecular featurizer for learning molecular properties , 2019, Bioinform..
[35] Adam C Mater,et al. Deep Learning in Chemistry , 2019, J. Chem. Inf. Model..
[36] Po-Yao Huang,et al. Structural Analysis and Optimization of Convolutional Neural Networks with a Small Sample Size , 2020, Scientific Reports.
[37] Hojjat Adeli,et al. Nature-Inspired Chemical Reaction Optimisation Algorithms , 2017, Cognitive Computation.
[38] Philipp Marquetand,et al. Machine Learning for Organic Synthesis: Are Robots Replacing Chemists? , 2018, Angewandte Chemie.
[39] D. Lonati,et al. Analytically diagnosed intoxication by 2-methoxphenidine and flubromazepam mimicking an ischemic cerebral disease , 2017, Clinical toxicology.
[40] Zofia Iskierko,et al. Bioinspired intelligent molecularly imprinted polymers for chemosensing: A mini review , 2015 .
[41] B. Manohar,et al. An artificial neural network analysis of porcine pancreas lipase catalysed esterification of anthranilic acid with methanol , 2005 .
[42] Ji‐Xin Cheng,et al. High-Speed Chemical Imaging by Dense-Net Learning of Femtosecond Stimulated Raman Scattering. , 2020, The journal of physical chemistry letters.
[43] Tassaneewan Laksanasopin,et al. Point-of-Care Diagnostics: Recent Developments in a Connected Age. , 2017, Analytical chemistry.
[44] G. Horvai,et al. The Selectivity of Polymers Imprinted with Amines , 2018, Molecules.
[45] Humberto González Díaz,et al. Computational chemistry comparison of stable/nonstable protein mutants classification models based on 3D and topological indices , 2007, J. Comput. Chem..
[46] Munish Shorie,et al. Nanomaterial based aptasensors for clinical and environmental diagnostic applications , 2019, Nanoscale advances.