Computational Theory and Mathematics

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Repurposing terfenadine and domperidone for inhibition of apoptotic gene association in colorectal cancer: A system pharmacology approach integrated with molecular docking, MD simulations, and post-MD simulation analysis
Pushpaveni C, Hemavathi S, Santosh Prasad Chaudhary Kurmi et al. · Bioinformatics and Biology Insights · 2025
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ATTRACTION SETS IN ATTAINABILITY PROBLEMS WITH ASYMPTOTIC-TYPE CONSTRAINTS
Alexander G. Chentsov · Ural Mathematical Journal · 2025
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A STUDY ON THE STRUCTURE OF MATRICES RELATED TO THE VECH*, VECP*, AND VEC OPERATORS
Nurul Hidayah, Yanita Yanita, Admi Nazra · Barekeng · 2025
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Novel agents inhibiting the Marburg nucleoprotein using molecular docking, ADMET, MD, and quantum DFT methods
Haiwang Djefoulna Victorien Hermann, Fifen Jean Jules, Conradie Jeanet · Discover Applied Sciences · 2025
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In Silico Discovery of a Novel Potential Allosteric PI3Kα Inhibitor Incorporating 3-(2-Chloro-5-fluorophenyl)isoindolin-1-one to Target Head and Neck Squamous Cell Carcinoma
Wenqing Jia, Xianchao Cheng · Biology · 2025
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On the skewness of the generalized Heawood graphs
Chii Liang Ng, Gek L. Chia, Denis Chee-Keong Wong · AKCE International Journal of Graphs and Combinatorics · 2025
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Unlocking potent anti-tuberculosis natural products through structure–activity relationship analysis
Delfly Booby Abdjul, Fitri Budiyanto, Joko Tri Wibowo et al. · Natural Products and Bioprospecting · 2025
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A Unified Explanation for Drug Repurposing and Pharmacological Pleiotropy Based on Classical and Statistical Thermodynamics
Richard Head, Saiful Islam, Jennifer H. Martin · Pharmacology Research & Perspectives · 2025
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Recursive Objective Space Exploration (ROSE): A computationally efficient deterministic approach for bi-objective optimization.
Ihab Hashem, Viviane De Buck, Seppe Seghers et al. · PLoS ONE · 2025
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Computational-aided understanding of metabolic mechanism: A case study
Zi-Xuan Wang, Ming-Yu Bai, Xing-Feng Ni et al. · Results in Chemistry · 2025
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Characterizing the forbidden pairs for graphs to be super-edge-connected
Hazhe Ye, Yingzhi Tian · AKCE International Journal of Graphs and Combinatorics · 2025
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Quantitative Structure–Activity Relationship Modeling and Molecular Docking Studies of TgCDPK1 Inhibitors in Toxoplasma gondii
Sara Lesani, Mehdi Tavalla, Gilda Eslami et al. · MicrobiologyOpen · 2025
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RSGPT: a generative transformer model for retrosynthesis planning pre-trained on ten billion datapoints
Yafeng Deng, Xinda Zhao, Hanyu Sun et al. · Nature Communications · 2025
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An Inverse Modeling Multi-Objective Optimization Technique Based on Incremental Learning and Fuzzy Clustering
Gadallah Mohamed Abd Elaziz, Yasmine Abouelseoud, Sara H. Kamel · IEEE Access · 2025
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Short Paper - The Binary Linearization Complexity of Pseudo-Boolean Functions
Walter, Matthias · Open Journal of Mathematical Optimization · 2024
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REDUCING GRAPHS BY LIFTING ROTATIONS OF EDGES TO SPLITTABLE GRAPHS
Vitaly Baransky, Valentin Zuev, Tatiana Senchonok · Ural Mathematical Journal · 2024
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Injective Eccentric Domination in Graphs
Riyaz Ur Rehman A, A Mohamed Ismayil · مجلة بغداد للعلوم · 2024
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EDGE IRREGULAR REFLEXIVE LABELING OF DUMBBELL GRAPH, CORONA OF OPEN LADDER, AND NULL GRAPH
Thetania Miftakul Zalsa, Diari Indriati, Titin Sri Martini · Barekeng · 2024
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Solving Edges Deletion Problem of Complete Graphs
Anwar N. Jasim, Alaa A. Najim · مجلة بغداد للعلوم · 2024
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Some Topological Approaches of Rough Sets through Minimal Neighborhoods and Decision Making
Ismail T. Shbair, Amgad S. Salama, Osama A. Embaby et al. · Journal of Mathematics · 2024
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