Results 1 to 10 of about 7,132 (67)

Comparison of Molecular Geometry Optimization Methods Based on Molecular Descriptors

Mathematics, 2021
Various methods (Hartree–Fock methods, semi-empirical methods, Density Functional Theory, Molecular Mechanics) used to optimize a molecule structure feature the same basic approach but differ in the mathematical approximations used.
Donatella Bálint, Lorentz Jäntschi
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A comprehensive review of molecular optimization in artificial intelligence‐based drug discovery

Quantitative Biology
Drug discovery is aimed to design novel molecules with specific chemical properties for the treatment of targeting diseases. Generally, molecular optimization is one important step in drug discovery, which optimizes the physical and chemical properties ...
Yuhang Xia, Yongkang Wang, Zhiwei Wang, Wen Zhang   +3 more
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Synthesis and Biological Evaluation of Novel 2-Amino-1,4-Naphthoquinone Amide-Oxime Derivatives as Potent IDO1/STAT3 Dual Inhibitors with Prospective Antitumor Effects

Molecules, 2023
Indoleamine-2,3-dioxygenase 1 (IDO1) and signal transducer and activator of transcription 3 (STAT3) have emerged as significant targets in the tumor microenvironment for cancer therapy. In this study, we synthesized three novel 2-amino-1,4-naphthoquinone
Ri-Zhen Huang, Qiao-Ling Liang, Xiao-Teng Jing, Ke Wang, Hui-Yong Zhang, Heng-Shan Wang, Xian-Li Ma, Jian-Hua Wei, Ye Zhang   +8 more
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Simulation and optimization of nutrient uptake and biomass formation using a multi-parameter Monod-type model of tobacco BY-2 cell suspension cultures in a stirred-tank bioreactor

Frontiers in Plant Science, 2023
IntroductionTobacco (Nicotiana tabacum) cv Bright Yellow-2 (BY-2) cell suspension cultures enable the rapid production of complex protein-based biopharmaceuticals but currently achieve low volumetric productivity due to slow biomass formation.
Henrik Nausch, Marco Baldan, Katrin Teichert, Jannik Lutz, Carsten Claussen, Michael Bortz, Johannes Felix Buyel, Johannes Felix Buyel, Johannes Felix Buyel   +8 more
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A novel Chr1-miR-200 driven whole transcriptome signature shapes tumor immune microenvironment and predicts relapse in early-stage lung adenocarcinoma

Journal of Translational Medicine, 2023
Background In Lung adenocarcinoma (LUAD), targeted therapies and immunotherapies have moved from metastatic to early stage and stratification of the relapse risk becomes mandatory.
Simon Garinet, Audrey Didelot, Laetitia Marisa, Guillaume Beinse, Marine Sroussi, Françoise Le Pimpec-Barthes, Elizabeth Fabre, Laure Gibault, Pierre Laurent-Puig, Sophie Mouillet-Richard, Antoine Legras, Hélène Blons   +11 more
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Transformer-based molecular optimization beyond matched molecular pairs

Journal of Cheminformatics, 2022
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
Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum, Ola Engkvist   +6 more
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Genetic Algorithms for Interior Comparative Optimization of Standard BCS Parameters in Selected Superconductors and High-Temperature Superconductors

Standards, 2022
Inverse least squares numerical optimization, 3D/4D interior optimization, and 3D/4D graphical optimization software and algorithm programming have been presented in a series of previous articles on the applications of the BCS theory of superconductivity
Francisco Casesnoves
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Single-cell transcriptomic profiling and characterization of endothelial progenitor cells: new approach for finding novel markers

Stem Cell Research & Therapy, 2021
Background Endothelial progenitor cells (EPCs) are promising candidates for the cellular therapy of peripheral arterial and cardiovascular diseases. However, hitherto there is no specific marker(s) defining precisely EPCs.
Mohamed Essameldin Abdelgawad, Christophe Desterke, Georges Uzan, Sina Naserian   +3 more
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Pharmacophore Modeling and in Silico/in Vitro Screening for Human Cytochrome P450 11B1 and Cytochrome P450 11B2 Inhibitors

Frontiers in Chemistry, 2017
Cortisol synthase (CYP11B1) is the main enzyme for the endogenous synthesis of cortisol and its inhibition is a potential way for the treatment of diseases associated with increased cortisol levels, such as Cushing's syndrome, metabolic diseases, and ...
Muhammad Akram, Watcharee Waratchareeyakul, Joerg Haupenthal, Rolf W. Hartmann, Rolf W. Hartmann, Daniela Schuster   +5 more
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3CLpro inhibitors: DEL-based molecular generation

Frontiers in Pharmacology, 2022
Molecular generation (MG) via machine learning (ML) has speeded drug structural optimization, especially for targets with a large amount of reported bioactivity data.
Feng Xiong, Honggui Xu, Mingao Yu, Xingyu Chen, Zhenmin Zhong, Yuhan Guo, Meihong Chen, Huanfang Ou, Jiaqi Wu, Anhua Xie, Jiaqi Xiong, Linlin Xu, Lanmei Zhang, Qijian Zhong, Liye Huang, Zhenwei Li, Tianyuan Zhang, Feng Jin, Xun He   +18 more
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