About

Computers & Chemistry publishes papers in English on all fields relating computers and computational methods to the chemical and biochemical sciences, provided that they make a sufficiently novel contribution to knowledge. Theoretical contributions will be considered equally with papers dealing with experimental work and applications. The journal is a multidisciplinary publication, covering the application of information sciences to topics as diverse as molecular design, molecular recognition, molecular dynamics, pharmacology and pharmaceutical chemistry, molecular biology, solid state modelling, materials sciences, chemical physics, industrial chemistry and chemical engineering. While the journal is predominantly devoted to research, papers on the development and application of information sciences to teaching and learning in the chemical and biochemical sciences will also be considered, provided they make a significant contribution to knowledge.

Recent Articles

• Kountay Dwivedi, Ankit Rajpal, Sheetal Rajpal, Virendra Kumar, Manoj Agarwal, Naveen Kumar 0001. 1R-Net: Explainable AI-driven improved L1-regularized deep neural architecture for NSCLC biomarker identification. Computers & Chemistry, 108:107990, February 2024.
• Aziz Arzine, Oussama Abchir, Mohammed Chalkha, Khalid Chebbac, Yassine Rhazi, Najoua Barghady, Imane Yamari, Abdelfattah EL Moussaoui, Asmae Nakkabi, Mohammed A. Awadallah 0001, Mohamed Bakhouch, Samir Chtita, Mohamed EL Yazidi. In-silico and DFT studies of novel functionalized isoxazoles as antibacterial and antioxidant agents. Computers & Chemistry, 108:107993, February 2024.
• Pavel Loskot. A query-response causal analysis of reaction events in biochemical reaction networks. Computers & Chemistry, 108:107995, February 2024.
• Priyanka Purohit, Debashis Barik, Jarmani Dansana, Biswa Ranjan Meher. Alopecosa nagpag venom as prospective anti-dengue agent against DENV-2 NS2B-NS3 protease. Computers & Chemistry, 108:108005, February 2024.
• Chuangchuang Tian, LuPing Wang, Zhiming Cui, Hongjie Wu. GTAMP-DTA: Graph transformer combined with attention mechanism for drug-target binding affinity prediction. Computers & Chemistry, 108:107982, February 2024.
• Chitra Loganathan, Fuad Ameen, Penislusshiyan Sakayanathan, M. Amirul Islam, Palvannan Thayumanavan. in silico approach. Computers & Chemistry, 108:107996, February 2024.
• Manikandan Jayaraman, Vijayakumar Gosu, Rajalakshmi Kumar, Jeyaraman Jeyakanthan. Mycobacterium tuberculosis InhA: A structure-based virtual screening study. Computers & Chemistry, 108:107991, February 2024.
• Suman Hait, Sudip Kundu. Revisiting structural organization of proteins at high temperature from a network perspective. Computers & Chemistry, 108:107978, February 2024.
• Yefeng Shen, Md. Zakir Hossain, Khandaker Asif Ahmed, Shafin Rahman. An open set model for pest identification. Computers & Chemistry, 108:108002, February 2024.
• Pengli Lu, Wenqi Zhang, Jinkai Wu. AMPCDA: Prediction of circRNA-disease associations by utilizing attention mechanisms on metapaths. Computers & Chemistry, 108:107989, February 2024.