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ORCIDComputational Biology and Chemistry, Volume 117
Volume 117, 2025
- Muhammad Farhan
, Zhi Ling, Waseem, Saif Ullah, Almetwally M. Mostafa, Salman A. AlQahtani:
A novel intelligent framework for assessing within-host transmission dynamics of Chikungunya virus using an unsupervised stochastic neural network approach. 108380 - Palleti Venkata Kusuma, S. Chandra Mohan Reddy:
Brain tumor segmentation and classification using MRI: Modified segnet model and hybrid deep learning architecture with improved texture features. 108381 - Manoj Kumar Prajapati, Abhilasha Mittal, Pritipadma Panda:
Phytoflavonoids as alternative therapeutic effect for melanoma: Integrative Network pharmacology, molecular dynamics and drug-likeness profiling for lead discovery. 108390 - Roopali Bhati, Ayesha Parvez Saifi, Manisha Sangwan, Pragati Mahur, Abhishek Sharma, Amit Kumar Singh, Jayaraman Muthukumaran, Monika Jain:
Computational insights into the inhibition of cell division in Staphylococcus aureus: Towards novel therapeutics. 108391 - Jianxin Wang, Yongxin Zhu, Yushuang Liu, Bin Yu:
DTF-diffusion: A 3D equivariant diffusion generation model based on ligand-target information fusion. 108392 - Xin Zhao, Shuyi Zhang, Tao Zhang, Yahui Cao, Jingjing Liu:
A small-scale data driven and graph neural network based toxicity prediction method of compounds. 108393 - Tamilarasi Sambu Periyasamy, Ajay Kasivishwanathan, Gilbert Roy, Nishu Sekar, Hariprasath Lakshmanan:
Phytocompounds of Senecio candicans as potential acetylcholinesterase inhibitors targeting Alzheimer's disease: A structure-based virtual screening and molecular dynamics simulation study. 108396 - Chenhui Song:
Single-cell transcriptomic reveals network topology changes of cancer at the individual level. 108401 - Md. Sohel Mia, Sourav Biswas Nayan, Md. Numan Islam, Md. Enamul Kabir Talukder, Md. Sakib Hasan, Md. Riazuddin, Md. Saklain Tanver Shadhin, Md. Nayim Hossain, Tanveer A. Wani, Seema Zargar, Md. Golam Rabby:
Genome-wide exploration: Evolution, structural characterization, molecular docking, molecular dynamics simulation and expression analysis of sugar transporter (ST) gene family in potato (Solanum tuberosum). 108402 - Mina Mirzaee, Seyed Masoud Hosseini, Behrokh Farahmand, Fatemeh Fotouhi, Golnaz Bahramali:
A novel multi-epitope-based peptide recombinant influenza A vaccine prototype utilizing neuraminidase and hemagglutinin surface proteins: From in silico to preliminary study. 108411 - Xiaoli Lei, Feifei Wang, Xinying Zhang, Jiaxi Huang, Yanqin Huang:
The potential mechanisms by which Xiaoyao Powder may exert therapeutic effects on thyroid cancer were examined at various levels. 108412 - Christiana E. Aruwa, Yamkela Dweba, Oladunni M. Ayodele, Saheed Sabiu:
Modulating Acinetobacter baumannii BfmR (RstA) drug target: Daniellia oliveri compounds as RstA quorum sensing inhibitors. 108413 - Jihad Alrehaili, Razique Anwer, Faizan Abul Qais:
Nalidixic acid inhibits the aggregation of HSA: Utilizing the molecular simulations to uncover the detailed insights. 108415 - Soykan Agar, Pelin Senel, Abdullah Al Faysal, Aysegül Gölcü, Mine Yurtsever:
An in-depth study of clofarabine's binding mechanism to DNA: A thorough experimental and theoretical investigation. 108418 - Chetan Vikram Andhare, D. R. Ingle:
A survey on open challenges in heart disease prediction models. 108394 - Hongmei Wang, Ming Xu, Zhitong Guo, Guilin You, Guishen Wang, Chen Cao, Xiaowen Hu:
DTI-BGCGCN: A novel bipartite graph-based cluster graph convolutional network for drug-target interaction prediction in modern and traditional chinese medicine. 108410 - R. Thamizhmaran, G. Kalaimurugan, Muhammad Kamran Siddiqui, L. Vinnarasi, A. Yuvaraj, Muhammad Faisal Hanif:
Utilizing neighborhood topological indices for QSPR analysis of clinically approved immunosuppressive drugs in heart transplant therapy. 108414 - Jiang Xie, Shengsheng Zhong, Dingkai Huang, Wei Shao:
PocketDTA: A pocket-based multimodal deep learning model for drug-target affinity prediction. 108416 - Sujata Gudge, Aruna Tiwari, Milind B. Ratnaparkhe, Preeti Jha:
On construction of data preprocessing for real-life SoyLeaf dataset & disease identification using Deep Learning Models. 108417 - Sidra Abbas, Shama Mujawar, Azra Yasmin, Shaghufta Perveen, Parvez Azam Malik, Muhammad Shoaib Ali Gill, Tahir Ali Chohan:
Targeting quorum sensing in Pseudomonas aeruginosa with high-affinity inhibitors: A high-throughput screening and in-silico analysis. 108419 - Deokhyeon Yoon, Hyunsu Lee:
In silico discovery of novel compounds for FAK activation using virtual screening, AI-based prediction, and molecular dynamics. 108420 - Jiyue Wu, Feilong Zhang, Zhen Li, Lijian Gan, Haoyuan Cao, Huawei Cao, Changzhen Hao, Zejia Sun, Wei Wang:
Multiple omics-based machine learning reveals specific macrophage sub-clusters in renal ischemia-reperfusion injury and constructs predictive models for transplant outcomes. 108421 - Yu Cui, Yanzhu Chen, Mengting Hu, He Zhou, Jiarui Guo, Qijia Wang, Zaihua Xu, Liyun Chen, Wancong Zhang, Shijie Tang:
Bidirectional Mendelian randomization and colocalization analysis of gut microbiota on lipid profile. 108422 - Hayat Ali Shah, Sabina Yasmin, Mohammad Yousuf Ansari:
Application of Machine Learning (ML) approach in discovery of novel drug targets against Leishmania: A computational based approach. 108423 - Ajay Kumar Gupta, Yogita Sahu, Dipti Pal, Neeraj Kumar, Sanmati Kumar Jain:
Assessing novel analogues of nilutamide as a human androgen receptor antagonist: A detailed investigation of drug design using a bioisosteric methodology including ADMET profiling, molecular docking studies and molecular dynamics simulation. 108424 - Gauri Alias Pooja Naik, Omkar Paradkar, Vishnu Sharma, Shubham Kumar, Pawan Gupta, Pankaj Wadhwa:
A computational journey in anticancer drug discovery: Exploring AKT1 inhibition by novel oxadiazoles using molecular docking, ADMET, density functional theory and molecular dynamic simulation. 108425 - Shanyang Ding, Dongjiang Niu, Mingxuan Li, Zhixin Zhang, Zhen Li:
Drug-drug interaction prediction based on graph contrastive learning and dual-view fusion. 108426 - Uddalak Das, Tathagata Chanda, Jitendra Kumar, Anitha Peter:
Discovery of natural MCL1 inhibitors using pharmacophore modelling, QSAR, docking, ADMET, molecular dynamics, and DFT analysis. 108427 - Renu Kumari, Divya Gupta, Preetom Regon, Kocsy Gábor, Sanjib Kumar Panda:
Genome-Wide Analysis for TLDc domain-containing genes in Oryza sativa. 108428 - Nida Fatima Ali, Shumaila Khan, Saadia Zahid:
A critical address to advancements and challenges in computational strategies for structural prediction of protein in recent past. 108430 - Mahdi Hatamipour, Hossein Saremi, Prashant Kesharwani, Amirhossein Sahebkar:
Identification of potential therapeutic targets for stroke using data mining, network analysis, enrichment, and docking analysis. 108431 - Zubaida Said Ameen, Auwalu Saleh Mubarak, Mohamad Hamad, Rifat Hamoudi, Sherlyn Jemimah, Dilber Uzun Ozsahin, Mawieh Hamad:
Incorporating time as a third dimension in transcriptomic analysis using machine learning and explainable AI. 108432 - Goncagül Serdaroglu:
Functionalized p-cymene and pyrazine derivatives: Physicochemical, ADMT, drug-likeness, and DFT studies. 108434 - Tahmeena Khan:
An insight into in silico strategies used for exploration of medicinal utility and toxicology of nanomaterials. 108435 - Yanfei Mo, Yaoqi Ge, Dan Wang, Jizheng Wang, Rihua Zhang, Yifang Hu, Xiaoxuan Qin, Yanyan Hu, Shan Lu, Yun Liu, Wensong Zhang:
Comprehensive analysis of single-cell and bulk transcriptome unravels immune landscape of atherosclerosis and develops a S100 family based-diagnostic model. 108436 - Geethu Lakshmi G, P. Nagaraj:
Lung cancer detection and classification using optimized CNN features and Squeeze-Inception-ResNeXt model. 108437 - Shahid Mohammad Ganie, Pijush Kanti Dutta Pramanik:
Interpretable lung cancer risk prediction using ensemble learning and XAI based on lifestyle and demographic data. 108438 - Faheem Ahmed, Anupama Samantasinghar, Naina Sunildutt, Kyung Hyun Choi:
PayloadGenX, a multi-stage hybrid virtual screening approach for payload design: A microtubule inhibitor case study. 108439 - Shahid, Maqsood Hayat, Ali Raza, Shahid Akbar, Wajdi Alghamdi, Nadeem Iqbal, Quan Zou:
pACPs-DNN: Predicting anticancer peptides using novel peptide transformation into evolutionary and structure matrix-based images with self-attention deep learning model. 108441 - Lichao Zhang, Xue Wang, Ge Gao, Zhengyan Bian, Liang Kong:
SSE-Net: A novel network based on sequence spatial equation for Camellia sinensis lysine acetylation identification. 108442
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