Computational Biology and Chemistry

Article	Citations
Multi-scale DNA language model improves 6 mA binding sites prediction	93
Decision tree classifier based on topological characteristics of subgraph for the mining of protein complexes from large scale PPI networks	70
Computational insights into irinotecan's interaction with UBE2I in ovarian and endometrial cancers	69
Identification of angiogenesis-related subtypes and risk models for predicting the prognosis of gastric cancer patients	63
Editorial Board	57
Editorial Board	52
Amino acid sequence-based IDR classification using ensemble machine learning and quantum neural networks	51
Sesquiterpene metabolites from Pogostemon cablin leaf essential oil as acetylcholinesterase inhibitors: An integrated computational and phytochemical study	50
Computational investigations of indanedione and indanone derivatives in drug discovery: Indanone derivatives inhibits cereblon, an E3 ubiquitin ligase component	50
Computational discovery of resiniferatoxin and euphol as potential androgen receptor inhibitors for prostate cancer therapy	46
Maturity-dependent enzyme inhibition in grape seeds: Urease, α-amylase, and lipase inhibitory activities with lipase docking insights and antimicrobial properties	46
Investigation of mesenchymal stem cell secretome on breast cancer gene expression: A bioinformatic approach to identify differentially expressed genes, functional networks, and potential therapeutic t	44
Computational analysis of the interactions between Ebselen and derivatives with the active site of the main protease from SARS-CoV-2	43
Implications of trinodal inhibitions and drug repurposing in MAPK pathway: A putative remedy for breast cancer	42
Classical molecular dynamics simulation identifies catechingallate as a promising antiviral polyphenol against MPOX palmitoylated surface protein	39
XP-GCN: Extreme learning machines and parallel graph convolutional networks for high-throughput prediction of blood-brain barrier penetration based on feature fusion	39
Identification and validation of biomarkers in Alzheimer's disease based on machine learning algorithms and single-cell sequencing analysis	37
Causal role of 46 pathogen-derived antibodies in prostate disease insights from two-sample and Bayesian-weighted Mendelian randomization	36
Construction of the small intestine on molecular dynamics simulation and preliminary exploration of drug intestinal absorption prediction	36
The interaction of methotrexate with the human C5a and its potential therapeutic implications	35
A novel parallel feature rank aggregation algorithm for gene selection applied to microarray data classification	35
Improvement of an eye disease detection model by using the denoising diffusion implicit model	34
Unveiling the RAAS-modulating terpenoid, Boerhadiffusene from Boerhavia diffusa L. and further envisage its potential anti-hypertensive activity through in silico and in vitro approaches	33
Corrigendum to “Response of the DUF630 gene family in soybean to drought stress: A comprehensive expression analysis” [Comput. Biol. Chem. 124 (Part 1) (2026) 109078]	31
Trichomonas vaginalis acid sphingomyelinases' theoretical structural analysis shows substrate binding diversity related to protein flexibility and mobility	31

Integrative bioinformatic discovery and in vivo validation of immune-related hub genes in renal interstitial fibrosis	31
Integrated consensus genetic map and genomic scaffold re-ordering of oil palm (Elaeis guineensis) genome	30
RETRACTED: Revolutionizing medical imaging: A cutting-edge AI framework with vision transformers and perceiver IO for multi-disease diagnosis	28
Thiazole inhibitors of α-glucosidase: Positional isomerism modulates selectivity, enzyme binding and potency of inhibition	28
New thiazolidine-2,4-diones as effective anti-proliferative and anti-VEGFR-2 agents: Design, synthesis, in vitro, docking, MD simulations, DFT, ADMET, and toxicity studies	28
Editorial Board	28
Optimal control strategies for reducing the interrelated issues of food insecurity and disease dynamics: A mathematical modelling approach using Nigeria as a case study	27
STRIDER: Steric hindrance and metal coordination identifier	26
Molecular insights into the mechanism of sugar-modified enkephalin binding to opioid receptors	24
Exploration of functional relations among differentially co-expressed genes identifies regulators in glioblastoma	24
Interactions between DNA and the acridine intercalator: A computational study	24
Inflammation inhibitory activity of green tea, soybean, and guava extracts during Sars-Cov-2 infection through TNF protein in cytokine storm	24
Prognosis models for nasopharyngeal carcinoma recurrences by using tabu search algorithm	24
Cerebral aneurysm evolution modeling from microstructural computational models to machine learning: A review	24
Identification of oil palm cis-regulatory elements based on DNA free energy and single nucleotide polymorphism density	24
POLR2C, HIF1A, CD4, and CREB1 as the identified key regulators in geriatric insomnia: A comprehensive approach using systems biology and machine learning methods	24
MSFF-MA-DDI: Multi-Source Feature Fusion with Multiple Attention blocks for predicting Drug–Drug Interaction events	23
SNSynergy: Similarity network-based machine learning framework for synergy prediction towards new cell lines and new anticancer drug combinations	23
Netting into the Sophoretin pool: An approach to trace GSTP1 inhibitors for reversing chemoresistance	23
Impact of calcium ions on the structural and dynamic properties of heparin oligosaccharides by computational analysis	23
Integrated structure-guided computational design of novel substituted quinolizin-4-ones as Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) inhibitors	23
Using the Reactome Graph Database to generate pathway fingerprints for cancer-related genes, and using the fingerprints to gain insights into cancer, comorbidity, and cancer gene networks	23
TEWS: Transformer-empowered weakly supervised prediction of immune score and genetic mutations in liver cancer from whole slide image	22
Computational analyses of the interactome between TNF and TNFR superfamilies	21
A global report on the dynamics of COVID-19 with quarantine and hospitalization: A fractional order model with non-local kernel	21
EnsembleRegNet: Interpretable deep learning for transcriptional network inference from single-cell RNA-seq	21
Exploring the anti-cancer potential of daidzin in breast cancer: Integrated bioinformatics and computational insights on oncogene inhibition	20
Exploring fingerprints for antidiabetic therapeutics related to peroxisome proliferator-activated receptor gamma (PPARγ) modulators: A chemometric modeling approach	20
Bisbenzylisoquinolines from Cissampelos pareira L. as antimalarial agents: Molecular docking, pharmacokinetics analysis, and molecular dynamic simulation studies	20
Computer-aided screening of phytoconstituents from Plumeria species targeting xanthine oxidase inhibition: a combination of pharmacokinetics, molecular docking and molecular dynamics approaches	20
scGImpute: A hybrid BiLayer multi-head graph attention-based imputation framework for zero dropout in single-cell sequencing datasets	20
A computational investigation of monolayer HB: Effective NH3 gas sensor with highly ‎sensor response	19
Understanding the IDH1 missense SNPs on expression of genes involved in Glioblastoma multiforme	19
A comprehensive study on topological indices and entropy measures for terbium niobate using logarithmic regression models	19
Fractional Quokka swarm optimization enabled Hierarchical Convolutional Neural Network for IoT Driven heart disease detection and monitoring	19
An integrated bioinformatics and machine learning-based approach to depict key immunological players associated with candidemia during immunodeficiency	19
Bioinformatics analysis combined with experiments to unveil common hub genes, pathways, and transcription factor regulatory networks in ulcerative colitis and osteoporosis	19
Mitochondrial energy metabolism-associated Predictive model constriction for coronary artery disease(CAD) of acute myocardial infarction(AMI) patients via integrative bioinformatic analysis	18
HGAlign: Biologically preserving batch correction and classification for metabolomics via heterogeneous graph alignment	18
An efficient new method of ytterbium(III) triflate catalysis approach to the synthesis of substituted pyrroles: DFT, ADMET, and molecular docking investigations	18
P-FARFAR2: A multithreaded greedy approach to sampling low-energy RNA structures in Rosetta FARFAR2	17
Classification and prediction of variants associated with hearing loss using sequence information in the vicinity of mutation sites	17
CopyMix: Mixture model based single-cell clustering and copy number profiling using variational inference	17
SME-MFP: A novel spatiotemporal neural network with multiangle initialization embedding toward multifunctional peptides prediction	17
GAP positions catalytic H-Ras residue Q61 for GTP hydrolysis in molecular dynamics simulations, complicating chemical rescue of Ras deactivation	17
Comparative in Silico study of apigenin and its dimeric forms on PIM1 kinase in glioblastoma multiform	17
Reliable estrogen-related prognostic signature for uterine corpus endometrial carcinoma	17
An ensemble of bioinformatics and machine learning approaches to identify shared breast cancer biomarkers among diverse populations	16
TBC-ac4C: Identification of N4-acetylcytidine sites by incorporating TCN and BiGRU based on multi-head cross-attention mechanism	16
In silico exploration of bioactive compounds targeting the CrtM to impede Staphylococcus aureus drug resistance: Pigment inhibitors	16

Computational insights into TLR4/MD2 interactions with dengue NS1 proteins: Serotype-specific binding and immune response	16
BAT-Net: An enhanced RNA Secondary Structure prediction via bidirectional GRU-based network with attention mechanism	16
Lightweight self-attention and deep gated neural network (LSA-DGNet) for multiple neurological disease detection	16
Boolean network-based identification of optimal drug combinations for prostate cancer	15
Machine learning approaches for predicting craniofacial anomalies with graph neural networks	15
Conformational dynamics and energetic perturbations in human β-spectrin-II mediated by calpain cleavage-related mutations: Insights from enhanced sampling simulations	15
Mechanistic insights into cardiovascular toxicity induced by polycyclic aromatic hydrocarbons using Benzo[a]pyrene (BaP) as an example	15
Tensor improve equivariant graph neural network for molecular dynamics prediction	15
MMRCL: An interpretable multi-modal deep learning framework for predicting hERG blockers	15
Gene-expression profile analysis to disclose diagnostics and therapeutics biomarkers for thyroid carcinoma	15
Targeting AR-positive breast cancer cells via drug repurposing approach	15
Vector embeddings by sequence similarity and context for improved compression, similarity search, clustering, organization, and manipulation of cDNA libraries	14
Synthesis, molecular structure, spectroscopic, electronic properties, molecular docking, and molecular dynamics studies on novel 1,2,3-triazole-thiosemicarbazone: A potent breast cancer drug	14
FusPB-ESM2: Fusion model of ProtBERT and ESM-2 for cell-penetrating peptide prediction	14
SECOA: Serial Exponential-Crayfish Optimization Algorithm with ResNet features for medical image registration	14
RDDL: A systematic ensemble pipeline tool that streamlines balancing training schemes to reduce the effects of data imbalance in rare-disease-related deep-learning applications	14
Catalytic activity in vitro of the human protein kinase ASK1 mutants: Experimental and molecular simulation study	14
Investigations on bioactive compounds of Punica granatum and Beta vulgaris for breast cancer treatment: Network pharmacology predictions, molecular docking, and in-vitro experimental verification of r	14
Graph-ETMB: A graph neural network-based model for tumour mutation burden estimation	14
Machine learning driven identification of therapeutic phytochemicals targeting Hepatocellular carcinoma	13
Editorial	13
Comprehensive multi-omics data to construct hepatocellular carcinoma pathway subtypes and classification model	13
Editorial Board	13
An assessment of crucial structural contributors of HDAC6 inhibitors through fragment-based non-linear pattern recognition and molecular dynamics simulation approaches	13
Editorial Board	13
A composite ranking of risk factors for COVID-19 time-to-event data from a Turkish cohort	13
Integrative machine learning and bioinformatics analysis unveil key genes for precise glioma classification and prognosis evaluation	13
A comprehensive investigation regarding the clinical significance of ITGB4 in oral squamous cell carcinoma combining immunohistochemistry, RNA-seq, and microarray data	13
A computational study of structural analysis of Class I human glucose-6-phosphate dehydrogenase (G6PD) variants: Elaborating the correlation to chronic non-spherocytic hemolytic anemia (CNSHA)	13
Modelling the transport mechanism of organic molecules into cell membranes: The role of organic solvents	13
Blast cell segmentation and leukemia classification using hybrid Deep Kronecker WideResNet using blood smear images	12
im7G-DCT: A two-branch strategy model based on improved DenseNet and transformer for m7G site prediction	12
Machine learning and molecular subtyping reveal the impact of diverse patterns of cell death on the prognosis and treatment of hepatocellular carcinoma	12
A computational essential dynamics approach to investigate structural influences of ligand binding on Papain like protease from SARS-CoV-2	12
Discovery of small-molecule PD-1/PD-L1 antagonists through combined virtual screening and experimental validation	12
Predicting curcumin release kinetics from nanocarriers using a physics-informed machine learning framework	12
Advances in molecular methodologies and nanotechnology-enabled drug delivery in biomedicine: An overview of current progress	12
Identification of phytoestrogens as sirtuin inhibitor against breast cancer: Multitargeted approach	12
Mathematical modeling of the combined influence of psychological fear and imperfect vaccination on the spectrum of COVID-19	12
The marijuana-schizophrenia multifaceted nexus: Connections and conundrums towards neurophysiology	12
UmamiPreDL: Deep learning model for umami taste prediction of peptides using BERT and CNN	12
NeuralCodOpt: Codon optimization for the development of DNA vaccines	11
Integrated deep learning model for automatic detection and classification of stenosis in coronary angiography	11
ANNInter: A platform to explore ncRNA-ncRNA interactome of Arabidopsis thaliana	11
DeepELR: Deep learning-based energy and link stability aware routing in IoT for heart disease classification	11
Computational exploration of Ganoderma lucidum metabolites as potential anti-atherosclerotic agents: Insights from molecular docking and dynamics simulations	11
Deep2Pep: A deep learning method in multi-label classification of bioactive peptide	11
In silico evaluation of pharmacokinetic properties and molecular docking for the identification of potential anticancer compounds	11
MMR: A Multi-view Merge Representation model for Chemical-Disease relation extraction	11
Editorial Board	11
Computational analysis of substrate recognition of Sars-Cov-2 Mpro main protease	11
scDGG: Dynamic gene graphs for enhancing clustering analysis of single-cell RNA sequencing data via spatiotemporal representations	11
Transcriptome analysis reveals mechanisms of metabolic detoxification and immune responses following farnesyl acetate treatment in Metisa plana	11
Fractional whale driving training-based optimization enabled transfer learning for detecting autism spectrum disorder	11
Molecular mechanism underlying radiation resistance in esophageal squamous cell carcinoma	10
LPI-CSFFR: Combining serial fusion with feature reuse for predicting LncRNA-protein interactions	10
A two-step joint model based on deep learning realizes intelligent recognition of exfoliated cells in serous effusion	10
Designing, characterization, biological, DFT, and molecular docking analysis for new FeAZD, NiAZD, and CuAZD complexes incorporating 1-(2-hydroxyphenylazo)− 2-naphthol (H2AZD)	10
Identifying potential Alzheimer's disease therapeutics through GSK-3β inhibition: A molecular docking and dynamics approach	10
The role of artificial intelligence in sarcopenia: Advances, applications, and future directions	10
Deep learning and molecular dynamics reveal promising EZH2 inhibitors for epigenetic cancer targeting	10
TopMarker: Computational screening biomarkers of hepatocellular carcinoma from transcriptome and interactome based on differential network topological parameters	10
Integrating multiple sequence features for identifying anticancer peptides	10
Comparative anti-oxidant and anti-inflammatory study of diverse honey types of Kashmir valley through In Vitro, analytical chemistry and computational approach	10
Designing, DFT, biological, & molecular docking analysis of new Iron(III) & copper(II) complexes incorporating 1-{[-(2-Hydroxyphenyl)methylene]amino}−5,5-diphenylimidazolidine-2,4-dione (PHNS)	10
Using a dual immunoinformatics and bioinformatics approach to design a novel and effective multi-epitope vaccine against human torovirus disease	10
Integrative review of intelligent nuchal translucency for genetic disorder	10
Searching for potential xanthine oxidase inhibitors from Vietnamese herb plants via computational studies	10
ACDMBI: A deep learning model based on community division and multi-source biological information fusion predicts essential proteins	10
Towards development of new antimalarial compounds through in silico and in vitro assays	10
Mixed model-based eQTL analysis reveals lncRNAs associated with regulation of genes involved in sex determination and spermatogenesis: The key to understanding human gender imbalance	10
Phytocompounds of Senecio candicans as potential acetylcholinesterase inhibitors targeting Alzheimer's disease: A structure-based virtual screening and molecular dynamics simulation study	10
Dual computational and biological assessment of some promising nucleoside analogs against the COVID-19-Omicron variant	10
Unravelling Pasteurella multocida Toxin (PMT): Structural insights, antibiotic assessment, and identification of potential inhibitors	10
CNVABNN: An AdaBoost algorithm and neural networks-based detection of copy number variations from NGS data	10
Antihyperlipidemic mechanisms of a formula containing Curcuma xanthorrhiza, Sechium edule, and Syzigium polyanthum: In silico and in vitro studies	10
A Boolean model of the oncogene role of FAM111B in lung adenocarcinoma	9
Effectiveness of artificial intelligence in classification of connective tissue diseases in patients with anti-nuclear antibody (ANA) positivity	9
Visualization of UV and ECD spectra of E&Z isomers of N-(4′-Hydroxy-cinnamoyl)− 5- hydroxyanthranilic acid	9
In silico profiling, docking analysis, and protein interactions of secondary metabolites in Musa spp. Against the SGE1 protein of Fusarium oxysporum f. sp. cubense	9

Targeted anticancer potential of oxazole derivative against breast cancer: Synthesis, molecular docking, dynamics simulation, and in vitro evaluation on ERBB3 receptor	9
Correlation intensity index-index of ideality of correlation: A hyphenated target function for furtherance of MAO-B inhibitory activity assessment	9
Editorial Board	9
Identifying meaningful drug response biomarkers from public pharmacogenomic datasets with biologically informed interpretable neural networks	9
Revelation of Brevi-inflammin, a novel anti-inflammatory metabolite from Brevibacterium casei VRK 1, as a potent COX-2 inhibitor	9
A structure-based approach to discover a potential isomerase Pin1 inhibitor for cancer therapy using computational simulation and biological studies	9
Mutational landscapes and functional insights in oral cancer and diabetes: A comparative perspective	9
Dual inhibition of AChE and GSK-3β by flavonoids of Bergenia ciliata: Molecular dynamics insights into anti-Alzheimer’s activity	9
PanGeneWhale - A dockerized Kotlin-based GUI platform for reproducible and user-friendly pangenomic analysis	9
Cigarette smoke–induced metabolic disorders potentially driven by inflammatory hub genes: Insights from network toxicology and molecular-docking	9
Corrigendum to “Computational simulation and experimental study on the mechanism of yishen gushu formula in treating osteoporosis” [Comput. Biol. Chem. 120 (2025) 1–20]	9
A systematic review on deep learning based brain tumor segmentation and detection using MRI: Past insights, present techniques and future trends	9
DeepOCR: A multi-species deep-learning framework for accurate identification of open chromatin regions in livestock	9
Advancing Alzheimer’s therapeutics via in silico strategies: Tideglusib based multi-target analogues	9
ACP-ESM2: The prediction of anticancer peptides based on pre-trained classifier	9
Integrative strategies in drug discovery: Harnessing genomics, deep learning, and computer-aided drug design	9
Comparative analysis of simple sequence repeats and synteny across ten Oryza species: Implications for stress response and genetic diversity	9
Prediction of protein thermostability trends based on the self-attention mechanism driven sparse convolutional network	9
A multilayered integrated analysis of insomnia-related genes ATG7 and JAK2 in the autophagy-inflammation mechanism and clinical implications in major depressive disorder	9
Statistical analysis of the unique characteristics of secondary structures in proteins	9
PTTG1 as a common promising target for PCOS, Ovarian Cancer, and Major Depressive Disorder patients	9
Identification and validation of miR-21 key genes in cervical cancer through an integrated bioinformatics approach	9
Prognostic significance of a 3-gene ferroptosis-related signature in lung cancer via LASSO analysis and cellular functions of UBE2Z	9
Investigating pH-induced conformational switch in PIM-1: An integrated multi spectroscopic and MD simulation study	9
Effects of toxin peptides PepA1 and PepA2 on human red blood cell membrane model: A molecular dynamics study	9
FrAdadelta-CSA: Fractional Adadelta Chameleon Swarm Algorithm-based feature selection with SpikeGoogle-DenseNet for epileptic seizure detection	9
Robust biomarker screening from gene expression data by stable machine learning-recursive feature elimination methods	8
Sequence- and structure-based bioinformatic screening for potential Theileria parva transport-related proteins	8
Transcriptomic analysis of human castration-resistant prostate cancer: Insights into novel therapeutic strategies	8
Integrated in silico and experimental discovery of trimeric peptide ligands targeting Butyrylcholinesterase	8
Machine learning and molecular simulation ascertain antimicrobial peptide against Klebsiella pneumoniae from public database	8
Design and evaluation of dual c-Met/β-tubulin inhibitors for triple-negative breast cancer: An In Silico approach	8
Integrative bioinformatics analysis of immune activation and gene networks in pediatric septic arthritis	8
Exploring potential molecular targets and therapeutic efficacy of beauvericin in triple-negative breast cancer cells	8
A unified graph-based approach for protein function prediction using AlphaFold structures and sequence features	8
In silico exploration of CB2 receptor agonist in the management of neuroinflammatory conditions by pharmacophore modeling	8
A novel multi-objective optimization framework using NSGA-II for gene co-expression network inference	8
The prevalence of dementia in humans could be the result of a functional adaptation	8
Integrative genomic and transcriptomic profiling identifies HSPA5 as a central player in hepatocellular carcinoma pathogenesis	8
A novel Convolutional Shuffle Attention Xtreme Gradient Boost Network for improved lung cancer detection using computed tomography images	8
scUCAF: An uncertainty-aware cross-omics alignment and fusion network for single-cell multi-omics data clustering	8
16S amplicon sequencing and functional gene prediction of microbial community in Inner West Aegean, Turkey	8
Designing & screening of siRNA molecules for silencing the impact of the VEGF gene in cancer cells	8
Novel 1,4 benzothiazine 3-one derivatives as anticonvulsant agents: Design, synthesis, biological evaluation and computational studies	8
Exploring enzyme inhibition profiles of novel halogenated chalcone derivatives on some metabolic enzymes: Synthesis, characterization and molecular modeling studies	8
Pharmacoinformatics-based prediction of Checkpoint kinase-1 inhibitors from Momordica charantia Linn. for cancer	8
Targeting cadherins with colicins: Molecular docking and dynamics reveal disruptive potential in cancer metastasis	8
Learning-Assisted Locality Optimisation in Online Suffix Tree Construction: Formal Analysis and Empirical Validation	8
Phytoflavonoids as alternative therapeutic effect for melanoma: Integrative Network pharmacology, molecular dynamics and drug-likeness profiling for lead discovery	8
Unveiling novel type 1 inhibitors for targeting LIM kinase 2 (LIMK2) for cancer therapeutics: An integrative pharmacoinformatics approach	8
Investigating Lycotoxin-An1a (An1a), a defense antiviral peptide from Alopecosa nagpag venom as prospective anti-dengue agent against DENV-2 NS2B-NS3 protease	8
Designing of thiazolidinones against chicken pox, monkey pox, and hepatitis viruses: A computational approach	8
Automatic cell type identification methods for single-cell RNA sequencing based on coordinate convolutional neural network	8
LHRCDA: Predicting associations between circRNA and drug sensitivity via learnable hypergraph reconstruction	8
Automated lung sound detection via Bi-GRU-modified SqueezeNet architecture with new stock well feature set	8
SE-BLTCNN: A channel attention adapted deep learning model based on PSSM for membrane protein classification	8
Mining channel-regulated peptides from animal venom by integrating sequence semantics and structural information	8
A comprehensive analysis of optimizers in message passing neural networks for molecular property prediction task	8
Accelerating long-read overlap detection for genome assembly with a two-hash table strategy	7
Screening of the effective sites of Cichorium glandulosum against hyperuricemia combined with hyperlipidemia and its network pharmacology analysis	7
IoT based healthcare system using fractional dung beetle optimization enabled deep learning for breast cancer classification	7
Integrated computational approaches for designing potent pyrimidine-based CDK9 inhibitors: 3D-QSAR, docking, and molecular dynamics simulations	7
Multiple omics-based machine learning reveals specific macrophage sub-clusters in renal ischemia-reperfusion injury and constructs predictive models for transplant outcomes	7
Cancer detection with various classification models: A comprehensive feature analysis using HMM to extract a nucleotide pattern	7
A multi-source similarity fusion method based on hypergraph convolutional networks and graph transformers for predicting miRNA-disease associations	7
AMPCDA: Prediction of circRNA–disease associations by utilizing attention mechanisms on metapaths	7
GEHGAN: CircRNA–disease association prediction via graph embedding an	7
PayloadGenX, a multi-stage hybrid virtual screening approach for payload design: A microtubule inhibitor case study	7
From 16S rRNA to deep learning: Evolution of computational approaches in human microbiome studies	7
Co-expression network and survival analysis of breast cancer inflammation and immune system hallmark genes	7
Ligand-based prediction of anti-bacterial compounds: Overcoming class imbalance in molecular data	7
K1K2NN: A novel multi-label classification approach based on neighbors for predicting COVID-19 drug side effects	7
Investigation of dual inhibition of antibacterial and antiarthritic drug candidates using combined approach including molecular dynamics, docking and quantum chemical methods	7
Identification of potential therapeutic targets for stroke using data mining, network analysis, enrichment, and docking analysis	7
DICCA-DTA: Diffusion and Contextualized Capsule Attention guided Factorized Cross-Pooling for Drug-Target Affinity prediction	7
Corrigendum to “Kolmogorov–Arnold networks for predicting drug–gene associations of HDAC1 inhibitors in periodontitis” [Comput. Biol. Chem. 118 (2025) 108451]	7
Prediction of key pathways in hepatocellular carcinoma (HCC): A machine learning approach using a sample pathway information matrix	7
The method predicting interaction between protein targets and small-molecular ligands with the wide applicability domain	7
Lycopene destabilizes preformed Aβ fibrils: Mechanistic insights from all-atom molecular dynamics simulation	7
Multiscale modeling of the cellular uptake of C6 peptide-siRNA complexes	7
Design, synthesis, In-vitro, In-silico and DFT studies of novel functionalized isoxazoles as antibacterial and antioxidant agents	7
Exploring casual effects and shared molecular mechanism between psoriasis and liver cancer through Mendelian randomization and comprehensive bioinformatic analyses	7
Real-to-bin conversion for protein residue distances	7
Virtual screening of polyherbal compounds for AKT1 and HSPB1 inhibition in breast cancer apoptosis pathway	7
Integrated analysis and functional validation reveal KCNQ1 tumor suppressor targeting by dahuang Zhechong Pills via cuproptosis modulation in colorectal cancer	7
A deep-SIQRV epidemic model for COVID-19 to access the impact of prevention and control measures	7
An open source in silico workflow to assist in the design of fusion proteins	7
Coevolutionary dynamics of 53BP1 and its impact on TP53 interaction for DNA damage repair	7
Harnessing the druggability at orthosteric and allosteric sites of PD-1 for small molecule discovery by an integrated in silico pipeline	7
AI-powered literature mining reveals the therapeutic significance of GLP-1 receptor: Simulation of natural agonist candidates based on molecular dynamics	7
A novel intelligent framework for assessing within-host transmission dynamics of Chikungunya virus using an unsupervised stochastic neural network approach	7
Integrating in vitro, network pharmacology, and molecular docking approaches to uncover the antidiabetic potential of Tylophora hirsuta	7
Evaluation of lawsone as a potential inhibitor of Staphylococcus aureus efflux pump mediated drugs resistance: An in-vitro and in-silico study	6
A novel prognostic risk score model based on RNA editing level in lower-grade glioma	6
Andrographiside acts as a novel biofilm inhibitor of Pseudomonas aeruginosa PAO1 by modulating quorum-sensing proteins (LasR and RhlI), Pseudomonas quinolone signal regulator (PqsR) and Pellicle B of	6