Results 51 to 60 of about 55,819 (261)

Leveraging Artificial Intelligence and Large Language Models for Cancer Immunotherapy

Advanced Science, EarlyView.
Cancer immunotherapy faces challenges in predicting treatment responses and understanding resistance mechanisms. Artificial intelligence (AI) and machine learning (ML) offer powerful solutions for cancer immunotherapy in patient stratification, biomarker discovery, treatment strategy optimization, and foundation model development.
Xinchao Wu, Mengtao Sun, Lusheng Li, Jieqiong Wang, Shibiao Wan   +4 more
wiley   +1 more source

Profiling the Antidiabetic Potential of Compounds Identified from Fractionated Extracts of Entada africana toward Glucokinase Stimulation: Computational Insight

Molecules, 2023
Glucokinase plays an important role in regulating the blood glucose level and serves as an essential therapeutic target in type 2 diabetes management. Entada africana is a medicinal plant and highly rich source of bioactive ligands with the potency to ...
Sunday Amos Onikanni, Bashir Lawal, Valens Munyembaraga, Oluwafemi Shittu Bakare, Muhammad Taher, Junaidi Khotib, Deny Susanti, Babatunji Emmanuel Oyinloye, Lloyd Noriega, Ayodeji Famuti, Adewale Oluwaseun Fadaka, Basiru Olaitan Ajiboye   +11 more
doaj   +1 more source

Spherical harmonics coeffcients for ligand-based virtual screening of cyclooxygenase inhibitors [PDF]

, 2011
Background: Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and ...
Angioni, Carlo Federico, Birod, Kerstin, Geppert, Tim, Grösch, Sabine, Rupp, Matthias, Schneider, Gisbert (Prof. Dr.), Schneider, Petra, Wang, Quan   +7 more
core  

Graph theoretic methods for the analysis of structural relationships in biological macromolecules [PDF]

, 2005
Subgraph isomorphism and maximum common subgraph isomorphism algorithms from graph theory provide an effective and an efficient way of identifying structural relationships between biological macromolecules.
Altschul, Artymiuk, Artymiuk, Artymiuk, Artymiuk, Artymiuk, Barnard, Baxevanis, Benning, Berman, Bernstein, Brint, Brint, Bron, Bruno, Bryant, Crandell, Dean, Diestel, Doubet, Fan, Feizi, Figueras, Flores, Gardiner, Gati, Good, Gray, Groves, Gruer, Gund, Hagadone, Harrison, Holden, Hutchinson, Jasanoff, Johnson, Kanna, Klausner, Kleywegt, Koch, Kraulis, Lengauer, Lesk, Martin, Martin, McGregor, Messmer, Mitchell, Ollis, Pickering, Ray, Raymond, Read, Salton, Samudrala, Sayle, Simon, Srere, Sussenguth, Tesmer, Tinoco, Trinajstic, Tsukada, Ullmann, van Rijsbergen, Willett, Willett, Willett, Willett, Williams, Wilson, Zhang   +72 more
core   +3 more sources

Dual Covalent Targeting of STING Cysteines 292/309 Disrupts Functional Oligomerization and Enables Potent Antagonist Development

Advanced Science, EarlyView.
We report a rational design strategy for STING antagonists by dual covalent targeting of Cys292/309 in its C‐terminal domain, directly preventing functional oligomerization. Through covalent warhead repurposing, we identified P005091 and revealed its unique dual‐cysteine mechanism.
Yuxuan Zhao, Ling Huang, Wenjing Qin, Bin Zhang, Yang Yang, Xue Chen, Xiaoquan Wang, Weilin Zhou, Feiyang Chen, Zhenyu Li, Liyuan Le, Yiqiu Zhang, Zhen Xiang, Lu Zhang, Fei Wang, Dan Lei, Zi‐zhe Cai, Ying Gao, Yong Chen, Xuecen Wang, Junmin Quan, Shuixing Zhang, Xianzhang Bu, Xin Yue   +23 more
wiley   +1 more source

Knowledge-guided diffusion model for 3D ligand-pharmacophore mapping

Nature Communications
Pharmacophores are abstractions of essential chemical interaction patterns, holding an irreplaceable position in drug discovery. Despite the availability of many pharmacophore tools, the adoption of deep learning for pharmacophore-guided drug discovery ...
Jun-Lin Yu, Cong Zhou, Xiang-Li Ning, Jun Mou, Fan-Bo Meng, Jing-Wei Wu, Yi-Ting Chen, Biao-Dan Tang, Xiang-Gen Liu, Guo-Bo Li   +9 more
doaj   +1 more source

Discovery of inhibitors against SARS-CoV-2 associated fungal coinfections via virtual screening, ADMET evaluation, PASS, molecular docking, dynamics and pharmacophore studies

Arab Journal of Basic and Applied Sciences, 2022
The black fungus is a SARS-CoV-2-associated fungal co-infection. Mechanisms by which antifungal drugs act against Mucormycosis are by inhibition of enzymes implicated in ergosterol biosynthesis or cell wall formation or the drug interaction directly with
Talia Serseg, Khedidja Benarous, Menaouar Serseg, Hafiz Muzzammel Rehman, Youness El Bakri, Souraya Goumri-Said   +5 more
doaj   +1 more source

Daganatos sejtek rezisztenciáját gátló vegyületek fejlesztése = Development of compounds targeting multidrug resistant cancer [PDF]

, 2009
A korszerű daganatellenes terápia jelentős sikerei ellenére a kemoterápiával szemben fellépő rezisztencia (multidrog rezisztencia, MDR) továbbra is megoldásra váró klinikai kihívás.
Szakács, Gergely
core  

Ecdysteroids: A novel class of anabolic agents? [PDF]

, 2015
Increasing numbers of dietary supplements with ecdysteroids are marketed as “natural anabolic agents”. Results of recent studies suggested that their anabolic effect is mediated by estrogen receptor (ER) binding. Within this study the anabolic potency of
BOTRE', Francesco, Parr, M. K.,  Diel, P,  Hengevoss, J.,  Naß, A,  Wolber G.   +5 more
core   +2 more sources

ESCRT‐Mimetic Nanodegrader Targets STING for Anti‐Inflammatory Therapy

Advanced Science, EarlyView.
A nanoplatform‐enabled targeted protein degradation strategy is presented to regulate aberrant STING signaling. STING‐ATTEC induces selective autophagic degradation of STING via formation of a STING–ATTEC–LC3 ternary complex, while the cationic FA‐LNP+ system enhances LC3 generation and targeted delivery. Together, this synergistic approach efficiently
Fuyuan Zhou, Qiming Zhai, Zhihao Yao, Qing Li, Yan Yang, Si Wang, Chao Huang, Liangjing Xin, Tao Chen, Jinlin Song   +9 more
wiley   +1 more source