Results 31 to 40 of about 30,351 (277)

Human-in-the-loop assisted de novo molecular design [PDF]

, 2022
A de novo molecular design workflow can be used together with technologies such as reinforcement learning to navigate the chemical space. A bottleneck in the workflow that remains to be solved is how to integrate human feedback in the exploration of the ...
Papadopoulos, Kostas, Alexey Voronov, Voronov, Alexey, Patronov, Atanas, Kaski, Samuel,, Xiao, Haoping,, Iiris Sundin, Samuel Kaski, Kaski, Samuel, Engkvist, Ola,, Patronov, Atanas,, Kostas Papadopoulos, Papadopoulos, Kostas,, Sundin, Iiris,, Voronov, Alexey,, Haoping Xiao, Atanas Patronov, Kaski, Samuel; id_orcid, Esben Jannik Bjerrum, Heinonen, Markus,, Engkvist, Ola, Xiao, Haoping, Bjerrum, Esben Jannik, Markus Heinonen, Bjerrum, Esben Jannik,, Ola Engkvist, Heinonen, Markus, Sundin, Iiris   +27 more
core   +2 more sources

A Light-Up Probe for Detection of Adenosine in Urine Samples by a Combination of an AIE Molecule and an Aptamer

Sensors, 2017
A light-up fluorescent probe for the detection of adenosine was constructed with an AIE (aggregation-induced emission) molecule and a DNA aptamer. The AIE molecule was used as a signal generator, and the DNA aptamer was used as a recognition element for ...
Yingying Hu, Jingjing Liu, Xiangyu You, Can Wang, Zhen Li, Weihong Xie   +5 more
doaj   +1 more source

The Synthesizability of Molecules Proposed by Generative Models [PDF]

Journal of Chemical Information and Modeling, 2020
The discovery of functional molecules is an expensive and time-consuming process, exemplified by the rising costs of small molecule therapeutic discovery. One class of techniques of growing interest for early-stage drug discovery is de novo molecular generation and optimization, catalyzed by the development of new deep learning approaches.
Wenhao Gao 0001, Connor W. Coley
openaire   +5 more sources

Dynamic nanoassemblies derived from small-molecule homodimeric prodrugs for in situ drug activation and safe osteosarcoma treatment

iScience, 2023
Summary: Supramolecular prodrug self-assembly is a cost-effective and powerful approach for creating injectable anticancer nanoassemblies. Herein, we describe the self-assembly of small-molecule prodrug nanotherapeutics for tumor-restricted pharmacology ...
Jian Wang, Peirong Xu, Yeyong Zhang, Shuai Han, Gongteng Wang, Hangxiang Wang, Haihan Song, Shufeng Li   +7 more
doaj   +1 more source

Genetic control of a central pattern generator: rhythmic oromotor movement in mice is controlled by a major locus near Atp1a2. [PDF]

PLoS ONE, 2012
Fluid licking in mice is a rhythmic behavior that is controlled by a central pattern generator (CPG) located in a complex of brainstem nuclei. C57BL/6J (B6) and DBA/2J (D2) strains differ significantly in water-restricted licking, with a highly heritable
John D Boughter, Megan K Mulligan, Steven J St John, Kenichi Tokita, Lu Lu, Detlef H Heck, Robert W Williams   +6 more
doaj   +1 more source

Semaphorin7A: its role in the control of serotonergic circuits and functional recovery following spinal cord injury

Neural Regeneration Research, 2022
Serotonin is a monoamine neurotransmitter synthetized in various populations of brainstem neurons. In the spinal cord, descending serotonergic projections regulate postural muscle tone, locomotion and rhythm and coordination of movements via the Central ...
Julie Fourneau, Florence M Bareyre
doaj   +1 more source

A Deep Generative Model for Fragment-Based Molecule Generation

CoRR, 2020
Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular graphs as strings of text, and learns their corresponding character-based language model. Another, more expressive,
Podda, M, Bacciu, D, Micheli, A
openaire   +4 more sources

Triboelectric-induced ion mobility for artificial intelligence-enhanced mid-infrared gas spectroscopy

Nature Communications, 2023
Isopropyl alcohol molecules, as a biomarker for anti-virus diagnosis, play a significant role in the area of environmental safety and healthcare relating volatile organic compounds. However, conventional gas molecule detection exhibits dramatic drawbacks,
Jianxiong Zhu, Shanling Ji, Zhihao Ren, Wenyu Wu, Zhihao Zhang, Zhonghua Ni, Lei Liu, Zhisheng Zhang, Aiguo Song, Chengkuo Lee   +9 more
doaj   +1 more source

Retrieval-based Controllable Molecule Generation

CoRR, 2022
<p>Submitted - <a href="/records/k5v8y-gam02/files/2208.11126.pdf?download=1">2208.11126.pdf</a></p>
Wang, Zichao, Nie, Weili, Qiao, Zhuoran, Xiao, Chaowei, Baraniuk, Richard, Anandkumar, Anima   +5 more
openaire   +4 more sources

GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics

Journal of Cheminformatics, 2021
Many contemporary cheminformatics methods, including computer-aided de novo drug design, hold promise to significantly accelerate and reduce the cost of drug discovery.
M. Sicho, X. Liu, D. Svozil, G. J. P. van Westen   +3 more
doaj   +1 more source