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New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community
New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community
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New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

Pritchard, Benjamin P ; Altarawy, Doaa ; Didier, Brett ; Gibson, Tara D ; Windus, Theresa L

Journal of chemical information and modeling, 2019-11, Vol.59 (11), p.4814-4820 [Periódico revisado por pares]

United States: American Chemical Society

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2
Analyzing Learned Molecular Representations for Property Prediction
Analyzing Learned Molecular Representations for Property Prediction
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Analyzing Learned Molecular Representations for Property Prediction

Yang, Kevin ; Swanson, Kyle ; Jin, Wengong ; Coley, Connor ; Eiden, Philipp ; Gao, Hua ; Guzman-Perez, Angel ; Hopper, Timothy ; Kelley, Brian ; Mathea, Miriam ; Palmer, Andrew ; Settels, Volker ; Jaakkola, Tommi ; Jensen, Klavs ; Barzilay, Regina

Journal of chemical information and modeling, 2019-08, Vol.59 (8), p.3370-3388 [Periódico revisado por pares]

United States: American Chemical Society

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3
Clustering a Chemical Inventory for Safety Assessment of Fragrance Ingredients: Identifying Read-Across Analogs to Address Data Gaps
Clustering a Chemical Inventory for Safety Assessment of Fragrance Ingredients: Identifying Read-Across Analogs to Address Data Gaps
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Clustering a Chemical Inventory for Safety Assessment of Fragrance Ingredients: Identifying Read-Across Analogs to Address Data Gaps

Date, Mihir S ; O’Brien, Devin ; Botelho, Danielle J ; Schultz, Terry W ; Liebler, Daniel C ; Penning, Trevor M ; Salvito, Daniel T

Chemical research in toxicology, 2020-07, Vol.33 (7), p.1709-1718 [Periódico revisado por pares]

United States: American Chemical Society

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4
ZINC20A Free Ultralarge-Scale Chemical Database for Ligand Discovery
ZINC20A Free Ultralarge-Scale Chemical Database for Ligand Discovery
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ZINC20A Free Ultralarge-Scale Chemical Database for Ligand Discovery

Irwin, John J ; Tang, Khanh G ; Young, Jennifer ; Dandarchuluun, Chinzorig ; Wong, Benjamin R ; Khurelbaatar, Munkhzul ; Moroz, Yurii S ; Mayfield, John ; Sayle, Roger A

Journal of chemical information and modeling, 2020-12, Vol.60 (12), p.6065-6073 [Periódico revisado por pares]

United States: American Chemical Society

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5
Omicron Variant (B.1.1.529): Infectivity, Vaccine Breakthrough, and Antibody Resistance
Omicron Variant (B.1.1.529): Infectivity, Vaccine Breakthrough, and Antibody Resistance
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Omicron Variant (B.1.1.529): Infectivity, Vaccine Breakthrough, and Antibody Resistance

Chen, Jiahui ; Wang, Rui ; Gilby, Nancy Benovich ; Wei, Guo-Wei

Journal of chemical information and modeling, 2022-01, Vol.62 (2), p.412-422 [Periódico revisado por pares]

United States: American Chemical Society

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6
Advances in Toxicological Research of the Anticancer Drug Cisplatin
Advances in Toxicological Research of the Anticancer Drug Cisplatin
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Advances in Toxicological Research of the Anticancer Drug Cisplatin

Qi, Luyu ; Luo, Qun ; Zhang, Yanyan ; Jia, Feifei ; Zhao, Yao ; Wang, Fuyi

Chemical research in toxicology, 2019-08, Vol.32 (8), p.1469-1486 [Periódico revisado por pares]

United States: American Chemical Society

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7
Development Strategies and Prospects of Nano-based Smart Pesticide Formulation
Development Strategies and Prospects of Nano-based Smart Pesticide Formulation
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Development Strategies and Prospects of Nano-based Smart Pesticide Formulation

Zhao, Xiang ; Cui, Haixin ; Wang, Yan ; Sun, Changjiao ; Cui, Bo ; Zeng, Zhanghua

Journal of agricultural and food chemistry, 2018-07, Vol.66 (26), p.6504-6512 [Periódico revisado por pares]

United States: American Chemical Society

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8
ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology
ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology
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ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology

Richard, Ann M ; Judson, Richard S ; Houck, Keith A ; Grulke, Christopher M ; Volarath, Patra ; Thillainadarajah, Inthirany ; Yang, Chihae ; Rathman, James ; Martin, Matthew T ; Wambaugh, John F ; Knudsen, Thomas B ; Kancherla, Jayaram ; Mansouri, Kamel ; Patlewicz, Grace ; Williams, Antony J ; Little, Stephen B ; Crofton, Kevin M ; Thomas, Russell S

Chemical research in toxicology, 2016-08, Vol.29 (8), p.1225-1251 [Periódico revisado por pares]

United States: American Chemical Society

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9
KDEEP: Protein-Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks
KDEEP: Protein-Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks
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KDEEP: Protein-Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks

Jiménez, José ; Škalič, Miha ; Martínez-Rosell, Gerard ; De Fabritiis, Gianni

Journal of chemical information and modeling, 2018-02, Vol.58 (2), p.287-296 [Periódico revisado por pares]

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10
The Synthesizability of Molecules Proposed by Generative Models
The Synthesizability of Molecules Proposed by Generative Models
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The Synthesizability of Molecules Proposed by Generative Models

Gao, Wenhao ; Coley, Connor W

Journal of chemical information and modeling, 2020-12, Vol.60 (12), p.5714-5723 [Periódico revisado por pares]

United States: American Chemical Society

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