Computational Biology and Chemistry

Title Publication Date Language Citations
FaissMolLib: An efficient and easy deployable tool for ligand-based virtual screeningEnglish
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 solutionsEnglish
MMR: A Multi-view Merge Representation model for Chemical-Disease relation extractionEnglish
Advancing Drug-Target Interaction prediction with BERT and subsequence embeddingEnglish
Predicting associations between drugs and G protein-coupled receptors using a multi-graph convolutional networkEnglish
K1K2NN: A novel multi-label classification approach based on neighbors for predicting COVID-19 drug side effectsEnglish
A method to improve the prediction performance of cancer-gene association by screening negative training samples through gene network data2024/02/01English
Targeting AR-positive breast cancer cells via drug repurposing approach2024/02/01English
BactInt: A domain driven transfer learning approach for extracting inter-bacterial associations from biomedical text2024/04/01English
AMPCDA: Prediction of circRNA–disease associations by utilizing attention mechanisms on metapaths2024/02/01English
XLR-Net: Explainable AI-driven improved L1-regularized deep neural architecture for NSCLC biomarker identification2024/02/01English
Editorial Board2023/12/01English
Editorial Board2024/02/01English
T5S1607 identified as a antibacterial FtsZ inhibitor：Virtual screening combined with bioactivity evaluation for the drug discovery2024/02/01English
Molecular Dynamics and Machine Learning reveal distinguishing mechanisms of Competitive Ligands to perturb α,β-Tubulin2024/02/01English
Harnessing the druggability at orthosteric and allosteric sites of PD-1 for small molecule discovery by an integrated in silico pipeline2023/12/01English
Protein-DNA interface hotspots prediction based on fusion features of embeddings of protein language model and handcrafted features2023/12/01English
Computational molecular perspectives on novel carbazole derivative as an anti-cancer molecule against CDK1 of breast and colorectal cancers via gene expression studies, novel two-way docking strategies, molecular mechanics and dynamics2024/02/01English
Implementing link prediction in protein networks via feature fusion models based on graph neural networks2024/02/01English
ResBiGAAT: Residual Bi-GRU with attention for protein-ligand binding affinity prediction2023/12/01English
Multi-dimensional search for drug–target interaction prediction by preserving the consistency of attention distribution2023/12/01English
Prediction of viral protease inhibitors using proteochemometrics approachEnglish
A cloud-based precision oncology framework for whole genome sequence analysisEnglish
Editorial Board2024/04/01English
DeepPLM_mCNN: An approach for enhancing ion channel and ion transporter recognition by multi-window CNN based on features from pre-trained language modelsEnglish
SNSynergy: Similarity network-based machine learning framework for synergy prediction towards new cell lines and new anticancer drug combinationsEnglish
Antidiabetic potency and molecular insights of natural products bearing indole moiety: A systematic bioinformatics investigation targeting AKT1English
Tensor improve equivariant graph neural network for molecular dynamics predictionEnglish
Feature engineered embeddings for classification of molecular dataEnglish
Ligand binding free energy evaluation by Monte Carlo Recursion2023/04/01English