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DeepSMILES: An Adaptation of SMILES for Use in Machine-Learning of Chemical Structures

Noel O'Boyle, Andrew Dalke

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A Robust Crystal Structure Prediction Method to Support Small Molecule Drug Development with Large Scale Validation and Prospective Studies

Dong Zhou, Imanuel Bier, Biswajit Santra, Leif Jacobson, Chuanjie Wu, Adiran Suarez, Barbara Almaguer, Haoyu Yu, Robert Abel, Richard Friesner, Lingle Wang

Where to House Big Data on Small Fragments?

Daniel Erlanson, Stephen Burley, James Fraser, Daren Fearon, Dale Kreitler, Maria Cristina Nonato, Naoki Sakai, Jan Wollenhaupt, Manfred S Weiss

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Chemistry

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Untying the knot: A Fully Recyclable, Solvent-Free, Wide-Spectral Photocurable Thermoset Adhesive

Natanel Jarach, Michal Cohen, Rivka Gitt, Hanna Dodiuk, Samuel Kenig, Shlomo Magdassi

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Chemistry

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Molecular orientation in amorphous calcium phosphate-pyrophosphate

Chaobo Feng, Feng Chen, Bing-Qiang Lu

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Chemistry

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Interrogation of the Intermolecular Forces that Drive Bulk Properties of Molecular Crystals with Terahertz Spectroscopy and Density Functional Theory

William Stoll, Peter Banks, Steven Dannenberg, Rory Waterman, Luca Catalano, Michael Ruggiero

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Chemistry

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Moving Beyond PEG: Poly(2-oxazolines) and Poly(2-oxazines) Alter the Surface Properties of Lipid Nanoparticles

Josef Kehrein, Robert Luxenhofer, Alex Bunker

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Chemistry

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Designing A Bioinspired Degradation System for Forever Chemicals in Water Using Molecular Simulations

Danny Nguyen, Jesus Valdiviezo

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Chemistry

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Structure and synthesis of amatyemides A and B, cyclic octadepsipeptides from South African stromatolites

George Neuhaus, Xinhui Yu, Wakana Osaka, Rikito Suzuki, Daphne Mattos, Julius Habiyaremye, Sophia Bonar, Alexandros Polyzois, Rosemary Dorrington, Jane Ishmael, Shinya Oishi, Kerry McPhail

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Chemistry

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Periodicity-aware deep learning for polymers

Yuhui Wu, Cong Wang, Xintian Shen, Tianyi Zhang, Peng Zhang, Jian Ji

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Chemistry

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Probing the limits of mechanical stability of the mesoporous Metal-Organic Framework DUT-76(Cu) by hydrocarbons physisorption

Kai Konowski, Volodymyr Bon, Martin A. Karlsen, Martin Etter, Nadine Bönisch, Ankita De, Stefan Kaskel

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Chemistry

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A novel bottom-up approach to find lead-compounds in billion-sized libraries

Álvaro Serrano-Morrás, Andrea Bertran-Mostazo, Marina Miñarro-Lleonar, Arnau Comajuncosa-Creus, Adrià Cabello, Carme Labranya, Carmen Escudero, Tian Tian, Inna Khutorianska, Dmytro S. Radchenko, Yurii S. Moroz, Lucas Defelipe, David Ruiz-Carrillo, Maria Garcia-Alai, Robert Schmidt, Matthias Rarey, Patrick Aloy, Carles Galdeano, Jordi Juárez-Jiménez, Xavier Barril

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Chemistry

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Structural diversity in 1D hydrogen-bonded chains assembled through bis(triazole) self–association

Jordan Smith, Nicholas White

103

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Chemistry

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Most Cited

DeepSMILES: An Adaptation of SMILES for Use in Machine-Learning of Chemical Structures

Latest Content Latest Content

A Robust Crystal Structure Prediction Method to Support Small Molecule Drug Development with Large Scale Validation and Prospective Studies

Where to House Big Data on Small Fragments?

Untying the knot: A Fully Recyclable, Solvent-Free, Wide-Spectral Photocurable Thermoset Adhesive

Molecular orientation in amorphous calcium phosphate-pyrophosphate

Interrogation of the Intermolecular Forces that Drive Bulk Properties of Molecular Crystals with Terahertz Spectroscopy and Density Functional Theory

Moving Beyond PEG: Poly(2-oxazolines) and Poly(2-oxazines) Alter the Surface Properties of Lipid Nanoparticles

Designing A Bioinspired Degradation System for Forever Chemicals in Water Using Molecular Simulations

Structure and synthesis of amatyemides A and B, cyclic octadepsipeptides from South African stromatolites

Periodicity-aware deep learning for polymers

Probing the limits of mechanical stability of the mesoporous Metal-Organic Framework DUT-76(Cu) by hydrocarbons physisorption

A novel bottom-up approach to find lead-compounds in billion-sized libraries

Structural diversity in 1D hydrogen-bonded chains assembled through bis(triazole) self–association

Latest Content