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1.

Converting Nanotoxicity Data to Information Using Artificial Intelligence and Simulation.

Yan, Xiliang; Yue, Tongtao; Winkler, David A; Yin, Yongguang; Zhu, Hao; Jiang, Guibin; Yan, Bing.

Chem Rev; 123(13): 8575-8637, 2023 07 12.

Artículo en Inglés | MEDLINE | ID: mdl-37262026

2.

Exploring the Performance of Linear and Nonlinear Models of Time-of-Flight Secondary Ion Mass Spectrometry Spectra.

Sun, Rongjie; Gardner, Wil; Winkler, David A; Muir, Benjamin W; Pigram, Paul J.

Anal Chem; 96(19): 7594-7601, 2024 May 14.

Artículo en Inglés | MEDLINE | ID: mdl-38686444

3.

Machine Learning for Electrocatalyst and Photocatalyst Design and Discovery.

Mai, Haoxin; Le, Tu C; Chen, Dehong; Winkler, David A; Caruso, Rachel A.

Chem Rev; 122(16): 13478-13515, 2022 08 24.

Artículo en Inglés | MEDLINE | ID: mdl-35862246

4.

Multi-Dimensional Machine Learning Analysis of Polyaniline Films Using Stitched Hyperspectral ToF-SIMS Data.

Bamford, Sarah E; Yalcin, Dilek; Gardner, Wil; Winkler, David A; Kohl, Thomas M; Muir, Benjamin W; Howard, Shaun; Bruton, Eric A; Pigram, Paul J.

Anal Chem; 95(20): 7968-7976, 2023 May 23.

Artículo en Inglés | MEDLINE | ID: mdl-37172328

5.

A bright future for engineering piezoelectric 2D crystals.

Sherrell, Peter C; Fronzi, Marco; Shepelin, Nick A; Corletto, Alexander; Winkler, David A; Ford, Mike; Shapter, Joseph G; Ellis, Amanda V.

Chem Soc Rev; 51(2): 650-671, 2022 Jan 24.

Artículo en Inglés | MEDLINE | ID: mdl-34931635

6.

Identifying SARS-CoV-2 Drugs Binding to the Spike Fatty Acid Binding Pocket Using In Silico Docking and Molecular Dynamics.

Piplani, Sakshi; Singh, Puneet; Petrovsky, Nikolai; Winkler, David A.

Int J Mol Sci; 24(4)2023 Feb 20.

Artículo en Inglés | MEDLINE | ID: mdl-36835602

7.

Rational Atom Substitution to Obtain Efficient, Lead-Free Photocatalytic Perovskites Assisted by Machine Learning and DFT Calculations.

Li, Xuying; Mai, Haoxin; Lu, Junlin; Wen, Xiaoming; Le, Tu C; Russo, Salvy P; Winkler, David A; Chen, Dehong; Caruso, Rachel A.

Angew Chem Int Ed Engl; 62(52): e202315002, 2023 Dec 21.

Artículo en Inglés | MEDLINE | ID: mdl-37942716

8.

Two-Dimensional and Three-Dimensional Time-of-Flight Secondary Ion Mass Spectrometry Image Feature Extraction Using a Spatially Aware Convolutional Autoencoder.

Gardner, Wil; Winkler, David A; Cutts, Suzanne M; Torney, Steven A; Pietersz, Geoffrey A; Muir, Benjamin W; Pigram, Paul J.

Anal Chem; 94(22): 7804-7813, 2022 06 07.

Artículo en Inglés | MEDLINE | ID: mdl-35616489

9.

A critical overview of computational approaches employed for COVID-19 drug discovery.

Muratov, Eugene N; Amaro, Rommie; Andrade, Carolina H; Brown, Nathan; Ekins, Sean; Fourches, Denis; Isayev, Olexandr; Kozakov, Dima; Medina-Franco, José L; Merz, Kenneth M; Oprea, Tudor I; Poroikov, Vladimir; Schneider, Gisbert; Todd, Matthew H; Varnek, Alexandre; Winkler, David A; Zakharov, Alexey V; Cherkasov, Artem; Tropsha, Alexander.

Chem Soc Rev; 50(16): 9121-9151, 2021 Aug 21.

Artículo en Inglés | MEDLINE | ID: mdl-34212944

10.

Potential COVID-19 Therapies from Computational Repurposing of Drugs and Natural Products against the SARS-CoV-2 Helicase.

Piplani, Sakshi; Singh, Puneet; Winkler, David A; Petrovsky, Nikolai.

Int J Mol Sci; 23(14)2022 Jul 12.

Artículo en Inglés | MEDLINE | ID: mdl-35887049

11.

Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations.

Kadaoluwa Pathirannahalage, Sachini P; Meftahi, Nastaran; Elbourne, Aaron; Weiss, Alessia C G; McConville, Chris F; Padua, Agilio; Winkler, David A; Costa Gomes, Margarida; Greaves, Tamar L; Le, Tu C; Besford, Quinn A; Christofferson, Andrew J.

J Chem Inf Model; 61(9): 4521-4536, 2021 09 27.

Artículo en Inglés | MEDLINE | ID: mdl-34406000

12.

QSAR without borders.

Muratov, Eugene N; Bajorath, Jürgen; Sheridan, Robert P; Tetko, Igor V; Filimonov, Dmitry; Poroikov, Vladimir; Oprea, Tudor I; Baskin, Igor I; Varnek, Alexandre; Roitberg, Adrian; Isayev, Olexandr; Curtarolo, Stefano; Fourches, Denis; Cohen, Yoram; Aspuru-Guzik, Alan; Winkler, David A; Agrafiotis, Dimitris; Cherkasov, Artem; Tropsha, Alexander.

Chem Soc Rev; 49(11): 3525-3564, 2020 06 07.

Artículo en Inglés | MEDLINE | ID: mdl-32356548

13.

Correction: QSAR without borders.

Muratov, Eugene N; Bajorath, Jürgen; Sheridan, Robert P; Tetko, Igor V; Filimonov, Dmitry; Poroikov, Vladimir; Oprea, Tudor I; Baskin, Igor I; Varnek, Alexandre; Roitberg, Adrian; Isayev, Olexandr; Curtarolo, Stefano; Fourches, Denis; Cohen, Yoram; Aspuru-Guzik, Alan; Winkler, David A; Agrafiotis, Dimitris; Cherkasov, Artem; Tropsha, Alexander.

Chem Soc Rev; 49(11): 3716, 2020 06 08.

Artículo en Inglés | MEDLINE | ID: mdl-32441715

14.

Self-Organizing Map and Relational Perspective Mapping for the Accurate Visualization of High-Dimensional Hyperspectral Data.

Gardner, Wil; Maliki, Ruqaya; Cutts, Suzanne M; Muir, Benjamin W; Ballabio, Davide; Winkler, David A; Pigram, Paul J.

Anal Chem; 92(15): 10450-10459, 2020 08 04.

Artículo en Inglés | MEDLINE | ID: mdl-32614172

15.

Role of Artificial Intelligence and Machine Learning in Nanosafety.

Winkler, David A.

Small; 16(36): e2001883, 2020 09.

Artículo en Inglés | MEDLINE | ID: mdl-32537842

16.

Ligand Entropy Is Hard but Should Not Be Ignored.

Winkler, David A.

J Chem Inf Model; 60(10): 4421-4423, 2020 10 26.

Artículo en Inglés | MEDLINE | ID: mdl-33100015

17.

Computational Modeling and Simulation of CO₂ Capture by Aqueous Amines.

Yang, Xin; Rees, Robert J; Conway, William; Puxty, Graeme; Yang, Qi; Winkler, David A.

Chem Rev; 117(14): 9524-9593, 2017 Jul 26.

Artículo en Inglés | MEDLINE | ID: mdl-28517929

18.

Distinguishing Chemically Similar Polyamide Materials with ToF-SIMS Using Self-Organizing Maps and a Universal Data Matrix.

Madiona, Robert M T; Bamford, Sarah E; Winkler, David A; Muir, Benjamin W; Pigram, Paul J.

Anal Chem; 90(21): 12475-12484, 2018 11 06.

Artículo en Inglés | MEDLINE | ID: mdl-30260219

19.

Sparse QSAR modelling methods for therapeutic and regenerative medicine.

Winkler, David A.

J Comput Aided Mol Des; 32(4): 497-509, 2018 04.

Artículo en Inglés | MEDLINE | ID: mdl-29445894

20.

Discovery and Optimization of Materials Using Evolutionary Approaches.

Le, Tu C; Winkler, David A.

Chem Rev; 116(10): 6107-32, 2016 May 25.

Artículo en Inglés | MEDLINE | ID: mdl-27171499

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Converting Nanotoxicity Data to Information Using Artificial Intelligence and Simulation.

Exploring the Performance of Linear and Nonlinear Models of Time-of-Flight Secondary Ion Mass Spectrometry Spectra.

Machine Learning for Electrocatalyst and Photocatalyst Design and Discovery.

Multi-Dimensional Machine Learning Analysis of Polyaniline Films Using Stitched Hyperspectral ToF-SIMS Data.

A bright future for engineering piezoelectric 2D crystals.

Identifying SARS-CoV-2 Drugs Binding to the Spike Fatty Acid Binding Pocket Using In Silico Docking and Molecular Dynamics.

Rational Atom Substitution to Obtain Efficient, Lead-Free Photocatalytic Perovskites Assisted by Machine Learning and DFT Calculations.

Two-Dimensional and Three-Dimensional Time-of-Flight Secondary Ion Mass Spectrometry Image Feature Extraction Using a Spatially Aware Convolutional Autoencoder.

A critical overview of computational approaches employed for COVID-19 drug discovery.

Potential COVID-19 Therapies from Computational Repurposing of Drugs and Natural Products against the SARS-CoV-2 Helicase.

Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations.

QSAR without borders.

Correction: QSAR without borders.

Self-Organizing Map and Relational Perspective Mapping for the Accurate Visualization of High-Dimensional Hyperspectral Data.

Role of Artificial Intelligence and Machine Learning in Nanosafety.

Ligand Entropy Is Hard but Should Not Be Ignored.

Computational Modeling and Simulation of CO₂ Capture by Aqueous Amines.

Distinguishing Chemically Similar Polyamide Materials with ToF-SIMS Using Self-Organizing Maps and a Universal Data Matrix.

Sparse QSAR modelling methods for therapeutic and regenerative medicine.

Discovery and Optimization of Materials Using Evolutionary Approaches.