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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
Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules
Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules
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Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules

Lusci, Alessandro ; Pollastri, Gianluca ; Baldi, Pierre

Journal of chemical information and modeling, 2013-07, Vol.53 (7), p.1563-1575 [Periódico revisado por pares]

Washington, DC: 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
admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties
admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties
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admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties

Cheng, Feixiong ; Li, Weihua ; Zhou, Yadi ; Shen, Jie ; Wu, Zengrui ; Liu, Guixia ; Lee, Philip W ; Tang, Yun

Journal of chemical information and modeling, 2012-11, Vol.52 (11), p.3099-3105 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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7
GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features
GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features
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GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features

Lee, Tai-Sung ; Cerutti, David S ; Mermelstein, Dan ; Lin, Charles ; LeGrand, Scott ; Giese, Timothy J ; Roitberg, Adrian ; Case, David A ; Walker, Ross C ; York, Darrin M

Journal of chemical information and modeling, 2018-10, Vol.58 (10), p.2043-2050 [Periódico revisado por pares]

United States: American Chemical Society

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8
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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9
Autodock Vina Adopts More Accurate Binding Poses but Autodock4 Forms Better Binding Affinity
Autodock Vina Adopts More Accurate Binding Poses but Autodock4 Forms Better Binding Affinity
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Autodock Vina Adopts More Accurate Binding Poses but Autodock4 Forms Better Binding Affinity

Nguyen, Nguyen Thanh ; Nguyen, Trung Hai ; Pham, T. Ngoc Han ; Huy, Nguyen Truong ; Bay, Mai Van ; Pham, Minh Quan ; Nam, Pham Cam ; Vu, Van V ; Ngo, Son Tung

Journal of chemical information and modeling, 2020-01, Vol.60 (1), p.204-211 [Periódico revisado por pares]

United States: American Chemical Society

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10
Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction
Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction
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Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction

Coley, Connor W ; Barzilay, Regina ; Green, William H ; Jaakkola, Tommi S ; Jensen, Klavs F

Journal of chemical information and modeling, 2017-08, Vol.57 (8), p.1757-1772 [Periódico revisado por pares]

United States: American Chemical Society

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