Research Articleposted 2025-12-17 12:04:11
Identification of potential inhibitors of 3‑Mercaptopyruvate Sulfurtransferase with a deep-learning based screening of natural products
Changkang Wang, Yin Yu, Huimin Ding, Zhensuo Sha, Yifan Zhu, Dongliang Zhang, Xin Xue
Under Revision
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Research Articleposted 2025-12-11 12:40:49
Integrating Evolutionary and Compositional Features with ML and DL for Robust and Interpretable Druggable Protein Prediction
Mujeebu Rehman, Qinghua Liu, Muhammad Javed, Ali Ghulam, Teerath Kumar
Under Review
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Research Articleposted 2025-11-24 09:34:17
Theoretical Insights into the Optoelectronic and Charge-Transfer Characteristics of 5-(1H- 1,2,4-triazol-1-yl)-2-thiophenecarboxylic Acid
Mehmet Hanifi Kebiroglu
Under Review
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Research Articleposted 2025-11-04 10:46:43
ProVenTL: A Transfer-Learning Framework for Predicting Peptide–Protein Interactions Derived from Snake Venom for Cancer Therapeutics
Jeni Adhiva, Hanif Aditya Pradana, Wisnu Ananta Kusuma, Toto Haryanto, Fajar Sofyantoro, Donan Satria Yudha, Tri Rini Nuringtyas, and 4 more authors
Under Review
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Research Articleposted 2025-11-03 03:23:31
Interpretable Machine Learning-Driven QSAR Modeling for Coagulation Factor X Inhibitors: From Molecular Descriptors to Predictive Potency
Ali Onur Kaya
Under Review
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Research Articleposted 2025-10-29 05:17:58
Unveiling Druggable Segments in Klebsiella pneumoniae KPHS_11890: An Integrated DRKG- MD Study
Zhenghua Jiang, Mengqi Huang, Yemei Bu, Siqi Wu, Sijun Meng, Zhaochun Wu, Hesong Qiu, and 9 more authors
Published
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Research Articleposted 2025-10-23 11:09:05
Computational Prioritization of Multi-Target Inhibitors: Explainable QSAR and Docking- Based Discovery of Dual AChE/BACE1 Chemotypes
İsa Bozkır, Merve Seda İbişoğlu, İlknur Kayıkçıoğlu Bozkır, Halil İbrahim Güler
Under Review
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Research Articleposted 2025-10-07 18:57:00
Reinforcement Learning-Based Generation of EGFR-Targeted Anticancer Small Molecules
Yuran Chai, Xiao Huang
Under Review
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Research Articleposted 2025-09-25 13:22:54
Design, Synthesis, and In Silico-Guided Evaluation of Novel S-Alkylated Thiohydantoins as Potent Anticancer Agents
Antar Abdelhamid, Sameera Al-Ghamdi, Syed Nazreen, Mohammad Salman Akhtar, Nawaf I. Alsenani, Anas Alfarsi, Fawy M. Abd El Latif, and 4 more authors
Published
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Research Articleposted 2025-09-25 10:06:01
Synthesis of 4,6-Diphenyl-3-cyanopyridine Derivatives Based on 3D-QSAR: Unveiling Their Potential as Survivin Protein Inhibitors
jiahao lu, ChenHao Zhao, YingQI Qiu, Miao Zhang, Hua Zhu, Liqun Shen
Under Review
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