Results 21 to 30 of about 5,401,847 (247)

Trained Transformer model for publication " Molecular optimization by capturing chemist's intuition using deep neural networks"

, 2021
Trained Transformer model as described and used in the publication of " Molecular optimization by capturing chemist’s intuition using deep neural ...
He, Jiazhen
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Transformer Neural Network-Based Molecular Optimization Using General Transformations [PDF]

, 2021
Molecular optimization aims to improve the drug profile of a starting molecule. It is a fundamental problem in drug discovery but challenging due to (i) the requirement of simultaneous optimization of multiple properties and (ii) the large chemical space
Esben Jannik, Bjerrum, Jiazhen, He, Atanas, Patronov, Christian, Tyrchan, Werngard, Czechtizky, Ola, Engkvist, Eva, Nittinger   +6 more
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Meta Learning for Low-Resource Molecular Optimization

, 2021
The goal of molecular optimization (MO) is to discover molecules that acquire improved pharmaceutical properties over a known starting molecule. Despite many recent successes of new approaches for MO, these methods were typically developed for particular
Zheng, Shuangjia, Wang, Jiahao, Chen, Jianwen, Yang, Yuedong   +3 more
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MolFinder: An Efficient Global Molecular Property Optimization and Search Algorithm Using SMILES [PDF]

, 2020
Here, we introduce a new molecule optimization method, MolFinder, based on an efficient global optimization algorithm, the conformational space annealing algorithm, and the SMILES representation.
Yongbeom, Kwon, Juyong, Lee
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Molecular Dynamics Simulation of Polymer-Metal Bonds [PDF]

, 2008
Molecular simulation is becoming a very powerful tool for studying dynamic phenomena in materials. The simulation yields information about interaction at length and time scales unattainable by experimental measurements and unpredictable by continuum ...
杨振宇, 余迎松, Suárez Bermejo, Juan Carlos, Pinilla Cea, Maria Paz, 赵亚溥, Miguel Alonso, Santiago, Lopez Martin, Francisco, Zhao, YP (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China.   +7 more
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Application of multiple response optimization design to quantum dot-encoded microsphere bioconjugates hybridization assay [PDF]

, 2011
The optimization of DNA hybridization for genotyping assays is a complex experimental problem that depends on multiple factors such as assay formats, fluorescent probes, target sequence, experimental conditions, and data analysis.
Morgan, Sarah L., Sarah Thiollet, Bessant, Conrad M., Thiollet, Sarah, Conrad Bessant, Sarah L. Morgan   +5 more
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Optimized Particle Swarm Optimization (OPSO) and its application to artificial neural network training [PDF]

, 2006
Background: Particle Swarm Optimization (PSO) is an established method for parameter optimization. It represents a population-based adaptive optimization technique that is influenced by several "strategy parameters".
Meissner, Michael, Michael Schmuker (4736406), Schmuker Michael, Schneider, Gisbert (Prof. Dr.), Michael Meissner, Michael Schmuker, Gisbert Schneider, Schmuker, Michael, Gisbert Schneider (17096), Meissner Michael, Schneider Gisbert, Michael Meissner (17094)   +11 more
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Structure of the human marker of self 5-transmembrane receptor CD47

Nature Communications, 2021
CD47 is a transmembrane receptor involved in the regulation of various signalling pathways and a promising target for immuno-oncology therapeutics. Here, the authors present the crystal structure of full-length human CD47 and provide insights into the ...
Gustavo Fenalti, Nicolas Villanueva, Mark Griffith, Barbra Pagarigan, Sirish Kaushik Lakkaraju, Richard Y.-C. Huang, Nadia Ladygina, Alok Sharma, David Mikolon, Mahan Abbasian, Jeffrey Johnson, Haralambos Hadjivassiliou, Dan Zhu, Philip P. Chamberlain, Ho Cho, Kandasamy Hariharan   +15 more
doaj   +1 more source

Multicriteria Optimization [PDF]

, 2020
Multi-criteria optimization problems naturally arise in practice when there is no single criterion for measuring the quality of a feasible solution.

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Multi-Objective Drug Molecule Optimization Based on Tanimoto Crowding Distance and Acceptance Probability

Pharmaceuticals
Background: Traditional molecular optimization methods struggle with high data dependency and significant computational demands. Additionally, conventional genetic algorithms often produce solutions with high similarity, leading to potential local optima
Yuxin Wang, Cai Dai, Xiujuan Lei
doaj   +1 more source