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ORCIDComputational Biology and Chemistry, Volume 110
Volume 110, 2024
- Subhash, Manish Kumar, Anita Phor, Monika Gupta
, Ashu Chaudhary:
Design, synthesis, characterization, in vitro cytotoxic, antimicrobial, antioxidant studies, DFT, thermal and molecular docking evaluation of biocompatible Co(II) complexes of N4O4-macrocyclic ligands. 108032 - Rupesh V. Chikhale, Heba Taha M. Abdelghani, Hemchandra Deka, Atul Darasing Pawar, Pritee Chunarkar Patil, Shovonlal Bhowmick:
Machine learning assisted methods for the identification of low toxicity inhibitors of Enoyl-Acyl Carrier Protein Reductase (InhA). 108034 - Sanjeevi Pandiyan, Li Wang:
In-silico design of novel potential HDAC inhibitors from indazole derivatives targeting breast cancer through QSAR, molecular docking and pharmacokinetics studies. 108035 - Othman A. Baothman, Ehab M. M. Ali, Salman Bakr Hosawi, Emadeldin Hassan E. Konozy, Isam M. Abu Zeid, Abrar Ahmad, Hisham N. Altayb:
Multi-targeted therapeutic potential of stigmasterol from the Euphorbia ammak plant in treating lung and breast cancer. 108037 - K. R. Saranya, E. R. Vimina, Francisco R. Pinto:
TransNeT-CGP: A cluster-based comorbid gene prioritization by integrating transcriptomics and network-topological features. 108038 - Ishfaq Hassan Mir, Kankipati Teja Shyam, Susmida Seni Balakrishnan, Muthuvel Suresh Kumar, Thiyagarajan Ramesh, Chinnasamy Thirunavukkarasu:
Elucidation of escitalopram oxalate and related antidepressants as putative inhibitors of PTP4A3/PRL-3 protein in hepatocellular carcinoma: A multi-computational investigation. 108039 - Samet Tenekeci, Selma Tekir:
Identifying promoter and enhancer sequences by graph convolutional networks. 108040 - Ziyu Wu, Shasha Li, Lingyun Luo, Pingjian Ding:
HKFGCN: A novel multiple kernel fusion framework on graph convolutional network to predict microbe-drug associations. 108041 - Abhichandan Das, Sanchaita Rajkhowa, Subrata Sinha, Magdi E. A. Zaki:
Unveiling potential repurposed drug candidates for Plasmodium falciparum through in silico evaluation: A synergy of structure-based approaches, structure prediction, and molecular dynamics simulations. 108048 - Shlok Bodke, Nachiket Joshi, Rajasekhar Reddy Alavala, Divya Suares:
In silico exploration of CB2 receptor agonist in the management of neuroinflammatory conditions by pharmacophore modeling. 108049 - Lilu Guo, Hongwei Huo:
An efficient Burrows-Wheeler transform-based aligner for short read mapping. 108050 - Suvankar Banerjee, Sandeep Jana, Tarun Jha, Balaram Ghosh, Nilanjan Adhikari:
An assessment of crucial structural contributors of HDAC6 inhibitors through fragment-based non-linear pattern recognition and molecular dynamics simulation approaches. 108051 - Parveen Abdulhaniff, Penislusshiyan Sakayanathan, Chitra Loganathan, Ancy Iruthayaraj, Ramesh Thiyagarajan, Palvannan Thayumanavan:
Mammalian maltase-glucoamylase and sucrase-isomaltase inhibitory effects of Artocarpus heterophyllus: An in vitro and in silico approach. 108052 - Chi Jiang, Yi Zhang, Yang Liu, Jing Peng:
Tensor improve equivariant graph neural network for molecular dynamics prediction. 108053 - Xiaosheng Huangfu, Chengwei Zhang, Hualong Li, Sile Li, Yushuang Li:
SNSynergy: Similarity network-based machine learning framework for synergy prediction towards new cell lines and new anticancer drug combinations. 108054 - Van-The Le, Muhammad-Shahid Malik, Yi-Hsuan Tseng, Yu-Cheng Lee, Cheng-I Huang, Yu-Yen Ou:
DeepPLM_mCNN: An approach for enhancing ion channel and ion transporter recognition by multi-window CNN based on features from pre-trained language models. 108055 - Claudio Jardim, Alta de Waal, Inger Fabris-Rotelli, Najmeh Nakhaei Rad, Jocelyn Mazarura, Dean Sherry:
Feature engineered embeddings for classification of molecular data. 108056 - Haihan Liu, Peiying Chen, Baichun Hu, Shizun Wang, Hanxun Wang, Jiasi Luan, Jian Wang, Bin Lin, Mao-Sheng Cheng:
FaissMolLib: An efficient and easy deployable tool for ligand-based virtual screening. 108057 - Zhihui Yang, Juan Liu, Feng Yang, Xiaolei Zhang, Qiang Zhang, Xuekai Zhu, Peng Jiang:
Advancing Drug-Target Interaction prediction with BERT and subsequence embedding. 108058 - Dhananjay K. Tanty, Prachi R. Sahu, Ranjit Mohapatra, Susanta K. Sahu:
Antidiabetic potency and molecular insights of natural products bearing indole moiety: A systematic bioinformatics investigation targeting AKT1. 108059 - Yuxun Luo, Shasha Li, Li Peng, Pingjian Ding, Wei Liang:
Predicting associations between drugs and G protein-coupled receptors using a multi-graph convolutional network. 108060 - Dmitry A. Karasev, Boris Sobolev, Dmitrii Filimonov, Alexey Lagunin:
Prediction of viral protease inhibitors using proteochemometrics approach. 108061 - Saloni Tandon, Medha Sharma, Pratik Kasar, Anirudh Kala:
A cloud-based precision oncology framework for whole genome sequence analysis. 108062 - Yi Zhang, Jing Peng, Baitai Cheng, Yang Liu, Chi Jiang:
MMR: A Multi-view Merge Representation model for Chemical-Disease relation extraction. 108063 - Yang Liu, Yi Zhang, Zihao Chen, Jing Peng:
POLAT: Protein function prediction based on soft mask graph network and residue-Label ATtention. 108064 - Manikandan Jayaraman, Rajalakshmi Kumar, Santhiya Panchalingam, Jeyaraman Jeyakanthan:
Mechanistic insights into the conformational changes and alterations in residual communications due to the mutations in the pncA Gene of Mycobacterium tuberculosis: A computational perspective for effective therapeutic solutions. 108065 - Pranab Das, Dilwar Hussain Mazumder:
K1K2NN: A novel multi-label classification approach based on neighbors for predicting COVID-19 drug side effects. 108066 - Qianli Yang, Xiaocheng Jin, Haixia Zhou, Junjie Ying, Jiajun Zou, Yiyang Liao, Xiaoli Lu, Shengxiang Ge, Hai Yu, Xiaoping Min:
SurfPro-NN: A 3D point cloud neural network for the scoring of protein-protein docking models based on surfaces features and protein language models. 108067 - Dimitris P. Papamichail, Madeline Febinger, Shm Almeda, Tomer Aberbach, Georgios Papamichail:
Synthesis cost-optimal targeted mutant protein libraries. 108068 - Oliviero Carugo:
Accuracy of AlphaFold models: Comparison with short N O contacts in atomic resolution protein crystal structures. 108069 - Sarbani Mishra, Madhusmita Rout, Mahender Kumar Singh, Budheswar Dehury, Sanghamitra Pati:
Classical molecular dynamics simulation identifies catechingallate as a promising antiviral polyphenol against MPOX palmitoylated surface protein. 108070 - Xuemei Yang, Xiaoduan Tang, Chun Li, Henry Han:
Singular value thresholding two-stage matrix completion for drug sensitivity discovery. 108071 - Chenxiao Wang, Baichun Hu, Yi Yang, Yihan Wang, Juyue Qin, Xiaolian Wen, Yikuan Li, Hui Li, Yutong Wang, Jian Wang, Yang Liu:
Structural simulation and selective inhibitor discovery study for histone demethylases KDM4E/6B from a computational perspective. 108072 - Shakthi Devi Packiapalavesam, Venkatesan Saravanan, Anand A. Mahajan, Mikhlid H. Almutairi, Bader O. Almutairi, Jesu Arockiaraj, Muthu Kumaradoss Kathiravan, S. Karthick Raja Namasivayam:
Identification of novel CA IX inhibitor: Pharmacophore modeling, docking, DFT, and dynamic simulation. 108073 - Prerna Ganwir, Rajendra Bhadane, Ganesh U. Chaturbhuj:
In-silico screening and identification of glycomimetic as potential human sodium-glucose co-transporter 2 inhibitor. 108074 - Jenner Bonanata:
The role of the active site lysine residue on FAD reduction by NADPH in glutathione reductase. 108075 - Shivani Tyagi, Pramod Katara:
A metagenome-wide association study of gut microbiome in patients with AMD, ASD, RA, T2D & VKH diseases. 108076 - Liangwei Zhao, Ran Hao, Ziyi Chai, Weiwei Fu, Wei Yang, Chen Li, Quanzhong Liu, Yu Jiang:
DeepOCR: A multi-species deep-learning framework for accurate identification of open chromatin regions in livestock. 108077 - Shudong Wang, Tiyao Liu, Chuanru Ren, Yawu Zhao, Sibo Qiao, Yuanyuan Zhang, Shanchen Pang:
Heterogeneous graph inference with range constrainted L2,1-collaborative matrix factorization for small molecule-miRNA association prediction. 108078 - Yuehao Wang, Pengli Lu:
GEHGAN: CircRNA-disease association prediction via graph embedding and heterogeneous graph attention network. 108079 - Zhaoqian Su, Kalyani Dhusia, Yinghao Wu:
Encoding the space of protein-protein binding interfaces by artificial intelligence. 108080 - Shreyansh Suyash, Akshat Jha, Priyasha Maitra, Parveen Punia, Avinash Mishra:
Differentiating stable and unstable protein using convolution neural network and molecular dynamics simulations. 108081 - Yang Qiu, Yuanpeng Liao, Jianqiang Zhang, Yuedian Ye, Zhongshu Zhang, Zheng Jiang, Jiaai Zhang, Jinghan Xin, Shidong Lv, Hongmei Peng:
Exploring the role of coagulation-related genes in renal cell carcinoma: Implications for tumor microenvironment and prognostic biomarkers. 108082 - Chandra Sen, V. Logashree, Ravindra D. Makde, Biplab Ghosh:
Amino acid propensities for secondary structures and its variation across protein structures using exhaustive PDB data. 108083 - Pengli Lu, Jicheng Jiang:
AE-RW: Predicting miRNA-disease associations by using autoencoder and random walk on miRNA-gene-disease heterogeneous network. 108085 - Yunji Seo, Hojin Bae, Chaeyoung Lee:
Bayesian colocalization of GWAS and eQTL signals reveals cell type-specific genes and regulatory variants for susceptibility to subtypes of ischemic stroke. 108086 - Yasmin H. Momin, V. C. Yeligar, M. G. Saralaya, G. Dharmamoorthy, B. P. Mallikarjuna, S. T. Jadhav, Kuntal Das, Mansour Almuqbil, Fuzail Ahmad, Syed Imam Rabbani, Syed Mohammed Basheeruddin Asdaq:
Computational investigation of 2, 4-Di Tert Butyl Phenol as alpha amylase inhibitor isolated from Coccinia grandis (L.) Voigt using molecular docking, and ADMET parameters. 108087 - Zhiguo Yang, Bo Lyu, Bin Ma, Yuefeng Gao, Dongmei Qin:
Screening of the effective sites of Cichorium glandulosum against hyperuricemia combined with hyperlipidemia and its network pharmacology analysis. 108088 - Maoxin Ran, Ou Sha, Kin Y. Tam:
Exploring casual effects and shared molecular mechanism between psoriasis and liver cancer through Mendelian randomization and comprehensive bioinformatic analyses. 108089 - Bikash Baruah, Manash Pratim Dutta, Subhasish Banerjee, Dhruba K. Bhattacharyya:
EnsemBic: An effective ensemble of biclustering to identify potential biomarkers of esophageal squamous cell carcinoma. 108090 - Huijia Song, Xiaozhu Lin, Huainian Zhang, Huijuan Yin:
ACP-ESM2: The prediction of anticancer peptides based on pre-trained classifier. 108091 - Yuqi Chen, Juan Liu, Peng Jiang, Yu Jin:
A novel multilevel iterative training strategy for the ResNet50 based mitotic cell classifier. 108092
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