Computational Biology and Chemistry

Article	Citations
Synergistic modeling of hemorrhagic dengue fever: Passive immunity dynamics and time-delay neural network analysis	133
Serum levels of PSA and VEGF2 as the prognosis markers for bone metastasis of prostate cancer: A retrospective study	101
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	69
16S amplicon sequencing and functional gene prediction of microbial community in Inner West Aegean, Turkey	44
Molecular modelling and optimization of a high-affinity nanobody targeting the nipah virus fusion protein through in silico site-directed mutagenesis	43
Application of bioinformatic tools in cell type classification for single-cell RNA-seq data	40
Computational investigation of graphyne monolayer as a promising carrier for anticancer drug delivery	33
In-silico discovery of efficient second-generation drug derivatives with enhanced antihistamine potency and selectivity	33
Integrative bioinformatics analysis of immune activation and gene networks in pediatric septic arthritis	30
A convolutional network and attention mechanism-based approach to predict protein–RNA binding residues	29
Unveiling novel type 1 inhibitors for targeting LIM kinase 2 (LIMK2) for cancer therapeutics: An integrative pharmacoinformatics approach	29
Evaluation of 1-vinyl-3-alkyl imidazolium-based ionic liquid monomers towards antibacterial activity: An in-silico & in-vitro study	29
DeepBCE: Evaluation of deep learning models for identification of immunogenic B-cell epitopes	26
DTIP-TC2A: An analytical framework for drug-target interactions prediction methods	25
DeepOCR: A multi-species deep-learning framework for accurate identification of open chromatin regions in livestock	25
Unveiling potential repurposed drug candidates for Plasmodium falciparum through in silico evaluation: A synergy of structure-based approaches, structure prediction, and molecular dynamics simulations	25
Pre-training molecular representation model with spatial geometry for property prediction	24
Interaction of the new inhibitor paxlovid (PF-07321332) and ivermectin with the monomer of the main protease SARS-CoV-2: A volumetric study based on molecular dynamics, elastic networks, classical the	24
Longest common substring in Longest Common Subsequence’s solution service: A novel hyper-heuristic	24
Editorial Board	24
Editorial Board	22
GlucoKinaseDB: A comprehensive, curated resource of glucokinase modulators for clinical and molecular research	22
High-throughput virtual screening and microsecond MD simulations to identify potential sugar mimic of the solute-binding protein BlAXBP of the ABC transporter from Bifidobacterium animalis subsp. Lact	22
ResBiGAAT: Residual Bi-GRU with attention for protein-ligand binding affinity prediction	22
Intrinsic relative preference profile of pan-kinase inhibitor drug staurosporine towards the clinically occurring gatekeeper mutations in Protein Tyrosine Kinases	21

Cell-based assays and molecular simulation reveal that the anti-cancer harmine is a specific matrix metalloproteinase-3 (MMP-3) inhibitor	21
Estimation of important binding sites in compounds that interact with proteins	20
The pathogenicity classification of PAH gene variants in the Iranian population	20
Editorial Board	20
Mechanisms of influence of the microtubule over-stabilizing ligands on the structure and intrinsic dynamics of α,β-Tubulin	19
SIP: A computational prediction of S-Adenosyl methionine (SAM) interacting proteins and their interaction sites through primary structures	19
Editorial Board	19
ReGen-DTI: A novel generative drug target interaction model for predicting potential drug candidates against SARS-COV2	18
Identification of DEMETER-like DNA demethylase gene family in citrus and their role in drought stress-adaptive responses	17
Editorial Board	17
Three candidate anticancer drugs were repositioned by integrative analysis of the transcriptomes of species with different regenerative abilities after injury	17
Acknowledgements to 2021 Reviewers	17
Multi-scale DNA language model improves 6 mA binding sites prediction	17
BactInt: A domain driven transfer learning approach for extracting inter-bacterial associations from biomedical text	17
The prevalence of dementia in humans could be the result of a functional adaptation	17
HADEG: A curated hydrocarbon aerobic degradation enzymes and genes database	16
A novel parallel feature rank aggregation algorithm for gene selection applied to microarray data classification	16
Identification of angiogenesis-related subtypes and risk models for predicting the prognosis of gastric cancer patients	15
Rational design of antimicrobial peptides targeting Gram-negative bacteria	15
Glycation restrains open-closed conformation of Insulin	15
Graph convolutional network based virus-human protein-protein interaction prediction for novel viruses	15
Design, synthesis, molecular dynamics simulation, MM/GBSA studies and kinesin spindle protein inhibitory evaluation of some 4-aminoquinoline hybrids	15
ABLE: Attention based learning for enzyme classification	15
Integrated in silico and experimental discovery of trimeric peptide ligands targeting Butyrylcholinesterase	15
Prediction of human-Streptococcus pneumoniae protein-protein interactions using logistic regression	15
Prognostic significance of a 3-gene ferroptosis-related signature in lung cancer via LASSO analysis and cellular functions of UBE2Z	14
Gene expression profiling in Venous thromboembolism: Insights from publicly available datasets	14
Experimental and theoretical studies of Palladium-hydrazide complexes’ interaction with DNA and BSA, in vitro cytotoxicity activity and plasmid cleavage ability	14
The reactivity of neurotransmitters and their metabolites towards various nitrogen-centered radicals: Experimental, theoretical, and biotoxicity evaluation	14
Prediction for understanding the effectiveness of antiviral peptides	14
The RIT1 C-terminus associates with lipid bilayers via charge complementarity	13
Designing of thiazolidinones against chicken pox, monkey pox, and hepatitis viruses: A computational approach	13
Decision tree classifier based on topological characteristics of subgraph for the mining of protein complexes from large scale PPI networks	13
Integrated consensus genetic map and genomic scaffold re-ordering of oil palm (Elaeis guineensis) genome	13
Conversion of fat to cellular fuel—Fatty acids β-oxidation model	12
Construction of the small intestine on molecular dynamics simulation and preliminary exploration of drug intestinal absorption prediction	12
In-silico design of novel potential HDAC inhibitors from indazole derivatives targeting breast cancer through QSAR, molecular docking and pharmacokinetics studies	12
Knowledge enhanced attention aggregation network for medicine recommendation	12
Computational investigations of indanedione and indanone derivatives in drug discovery: Indanone derivatives inhibits cereblon, an E3 ubiquitin ligase component	11
Machine learning assisted methods for the identification of low toxicity inhibitors of Enoyl-Acyl Carrier Protein Reductase (InhA)	11
SE-BLTCNN: A channel attention adapted deep learning model based on PSSM for membrane protein classification	11
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	11
In silico development of novel angiotensin-converting-enzyme-I inhibitors by Monte Carlo optimization based QSAR modeling, molecular docking studies and ADMET predictions	11
Lung cancer prediction using multi-gene genetic programming by selecting automatic features from amino acid sequences	11
PeSA 2.0: A software tool for peptide specificity analysis implementing positive and negative motifs and motif-based peptide scoring	10
XLR-Net: Explainable AI-driven improved L	10
Exploring potential molecular targets and therapeutic efficacy of beauvericin in triple-negative breast cancer cells	10
Structural analysis of factors related to FAM3C/ILEI dimerization and identification of inhibitor candidates targeting cancer treatment	10
Computational therapeutic repurposing of tavaborole targeting arginase-1 for venous leg ulcer	10
Prediction of potential drug-microbe associations based on matrix factorization and a three-layer heterogeneous network	10

In Silico analysis of the sequence and structure of plant microRNAs packaged in extracellular vesicles	10
DeepPLM_mCNN: An approach for enhancing ion channel and ion transporter recognition by multi-window CNN based on features from pre-trained language models	10
Computational analysis of the interactions between Ebselen and derivatives with the active site of the main protease from SARS-CoV-2	10
The interaction of methotrexate with the human C5a and its potential therapeutic implications	10
Classical molecular dynamics simulation identifies catechingallate as a promising antiviral polyphenol against MPOX palmitoylated surface protein	10
4D-QSAR, ADMET properties, and molecular dynamics simulations for designing N-substituted urea/thioureas as human glutaminyl cyclase inhibitors	10
Comprehensive analysis of the large and small ribosomal proteins in breast cancer: Insights on proteomic and transcriptomic expression patterns, regulation, mutational landscape, and prognostic signif	9
In-silico study and in-vitro validations for an affinity of mangiferin with aldose reductase: Investigating potential in tackling diabetic retinopathy	9
Protein-DNA interface hotspots prediction based on fusion features of embeddings of protein language model and handcrafted features	9
Novel 1,4 benzothiazine 3-one derivatives as anticonvulsant agents: Design, synthesis, biological evaluation and computational studies	9
Investigating Lycotoxin-An1a (An1a), a defense antiviral peptide from Alopecosa nagpag venom as prospective anti-dengue agent against DENV-2 NS2B-NS3 protease	9
MuSE: A deep learning model based on multi-feature fusion for super-enhancer prediction	9
Investigating pH-induced conformational switch in PIM-1: An integrated multi spectroscopic and MD simulation study	9
MicroRNA mediated gene regulatory circuits leads to machine learning based preliminary detection of acute myeloid leukemia	9
Design, synthesis, evaluation of new 3-acetylisoxazolines and their hybrid analogous as anticancer agents: In vitro and in silico analysis	9
Cycle-ESM: Generation-assisted classification of antifungal peptides using ESM protein language model	9
Antidiabetic potency and molecular insights of natural products bearing indole moiety: A systematic bioinformatics investigation targeting AKT1	9
The role of the active site lysine residue on FAD reduction by NADPH in glutathione reductase	9
Integration of 3D-QSAR, molecular docking, and machine learning techniques for rational design of nicotinamide-based SIRT2 inhibitors	8
Implications of trinodal inhibitions and drug repurposing in MAPK pathway: A putative remedy for breast cancer	8
Machine learning and molecular simulation ascertain antimicrobial peptide against Klebsiella pneumoniae from public database	8
In vitro-in silico pharmacology and chemistry of Stercularin, isolated from Sterculia diversifolia	8
GraphDPA: Predicting drug-pathway associations by graph convolutional networks	8
A novel ensemble approach with deep transfer learning for accurate identification of foodborne bacteria from hyperspectral microscopy	8
Computational analysis of natural compounds as potential phosphodiesterase type 5A inhibitors	8
Computational insights into irinotecan's interaction with UBE2I in ovarian and endometrial cancers	8
Docking-based virtual screening studies aiming at the covalent inhibition of SARS-CoV-2 MPro by targeting the cysteine 145	8
Robust biomarker screening from gene expression data by stable machine learning-recursive feature elimination methods	8
Green synthesis of selenium based N-heterocyclic carbene compounds; structural, in-vitro anticancer and molecular docking studies	8
An integrative analysis to identify pancancer epigenetic biomarkers	8
Unveiling the distinctive variations in multi-omics triggered by TP53 mutation in lung cancer subtypes: An insight from interaction among intratumoral microbiota, tumor microenvironment, and pathology	8
DCSGMDA: A dual-channel convolutional model based on stacked deep learning collaborative gradient decomposition for predicting miRNA-disease associations	8
CPI-GGS: A deep learning model for predicting compound-protein interaction based on graphs and sequences	8
Virtual screening using docking and molecular dynamics of cannabinoid analogs against CB1 and CB2 receptors	8
In-silico screening to identify phytochemical inhibitor for hP2X7: A crucial inflammatory cell death mediator in Parkinson’s disease	7
PreTKcat: A pre-trained representation learning and machine learning framework for predicting enzyme turnover number	7
T5S1607 identified as a antibacterial FtsZ inhibitor：Virtual screening combined with bioactivity evaluation for the drug discovery	7
Exploring casual effects and shared molecular mechanism between psoriasis and liver cancer through Mendelian randomization and comprehensive bioinformatic analyses	7
A multilevel approach for screening natural compounds as an antiviral agent for COVID-19	7
Molecular dynamics-based descriptors of 3-O-Sulfated Heparan sulfate as contributors of protein binding specificity	7
Exploring enzyme inhibition profiles of novel halogenated chalcone derivatives on some metabolic enzymes: Synthesis, characterization and molecular modeling studies	7
T-A-MFFNet: Multi-feature fusion network for EEG analysis and driving fatigue detection based on time domain network and attention network	7
Identifying the active compounds and mechanism of action of Banxia Xiexin decoction for treating ethanol-induced chronic gastritis using network pharmacology combined with UPLC–LTQ–Orbitrap MS	7
Exploring fingerprints for antidiabetic therapeutics related to peroxisome proliferator-activated receptor gamma (PPARγ) modulators: A chemometric modeling approach	7
MSMDL-DDI: Multi-Layer Soft Mask Dual-View Learning for Drug–Drug Interactions	7
Design, synthesis, structural characterization, cytotoxicity and computational studies of Usnic acid derivative as potential anti-breast cancer agent against MCF7 and T47D cell lines	7
Virtual screening of polyherbal compounds for AKT1 and HSPB1 inhibition in breast cancer apoptosis pathway	7
Early diagnosis of Parkinson’s disease: A combined method using deep learning and neuro-fuzzy techniques	7
Multi-omics data integration and analysis pipeline for precision medicine: Systematic review	7
Discovery of new inhibitor for the protein arginine deiminase type 4 (PAD4) by rational design of α-enolase-derived peptides	7
Transcription factors and chaperone proteins play a role in launching a faster response to heat stress and aggregation	7
BRWMC: Predicting lncRNA-disease associations based on bi-random walk and matrix completion on disease and lncRNA networks	7
Comprehending the pharmacological mechanism of marine phenolic acids in bladder cancer therapy against matrix metalloproteinase 9 protein by integrated network pharmacology and in-silico approaches	7
In silico analysis of novel Triacontafluoropentadec-1-ene as a sustainable replacement for dodecane in fisheries microplastics: Molecular docking, dynamics simulation and pharmacophore studies of acet	7
Decoding the link between microbial secondary metabolites and colorectal cancer	7
Selectivity mechanism of inhibition towards Phosphodiesterase 1B and phosphodiesterase 10A in silico investigation	7
Interpretable single-cell transcription factor prediction based on deep learning with attention mechanism	7
Leveraging protein language model embeddings and logistic regression for efficient and accurate in-silico acidophilic proteins classification	7
Computational analyses of the interactome between TNF and TNFR superfamilies	7
Identification of promising inhibitory heterocyclic compounds against acetylcholinesterase using QSAR, ADMET, biological activity, and molecular docking	7
Flexibility of enzymatic transitions as a hallmark of optimized enzyme steady-state kinetics and thermodynamics	7
Comprehensive analyses of bioinformatics applications in the fight against COVID-19 pandemic	7
Prediction of protein structural class based on symmetrical recurrence quantification analysis	7
Structure-based virtual screening for potent inhibitors of GH-20 β-N-acetylglucosaminidase: Classical and machine learning scoring functions, and molecular dynamics simulations	7
Structure-based virtual screening of dipeptidyl peptidase 4 inhibitors and their in vitro analysis	7
Unveiling the molecular mechanisms of Haitang-Xiaoyin Mixture in psoriasis treatment based on bioinformatics, network pharmacology, machine learning, and molecular docking verification	7
Screening of the effective sites of Cichorium glandulosum against hyperuricemia combined with hyperlipidemia and its network pharmacology analysis	6
Editorial Board	6
Modeling codelivery of CD73 inhibitor and dendritic cell-based vaccines in cancer immunotherapy	6
Editorial Board	6
Amyloid β fibrils disruption by kolaviron: Molecular docking and extended molecular dynamics simulation studies	6
Integrated computational approaches for designing potent pyrimidine-based CDK9 inhibitors: 3D-QSAR, docking, and molecular dynamics simulations	6
Forcefield evaluation and accelerated molecular dynamics simulation of Zn(II) binding to N-terminus of amyloid-β	6
Using statistical analysis to explore the influencing factors of data imbalance for machine learning identification methods of human transcriptome m6A modification sites	6
Integrated regulatory network based on lncRNA-miRNA-mRNA-TF reveals key genes and sub-networks associated with dilated cardiomyopathy	6
Editorial Board	6
Synthesis, in vitro cytotoxicity, molecular docking and ADME study of some indolin-2-one linked 1,2,3-triazole derivatives	6
SSA: Subset sum approach to protein β-sheet structure prediction	6
Cerebral aneurysm evolution modeling from microstructural computational models to machine learning: A review	6
Protein sequence profile prediction using ProtAlbert transformer	6

Pharmacoinformatics-based prediction of Checkpoint kinase-1 inhibitors from Momordica charantia Linn. for cancer	6
A deep-SIQRV epidemic model for COVID-19 to access the impact of prevention and control measures	6
Ugi efficient synthesis of novel N–alkylated lipopeptides, antimicrobial properties and computational studies in Staphylococcus aureus via MurD antibacterial target	6
A promising in silico protocol to develop novel PPARγ antagonists as potential anticancer agents: Design, synthesis and experimental validation via PPARγ protein activity and competitive binding assay	6
Editorial Board	6
Identification of oil palm cis-regulatory elements based on DNA free energy and single nucleotide polymorphism density	6
Cholinesterases, carbonic anhydrase inhibitory properties and in silico studies of novel substituted benzylamines derived from dihydrochalcones	6
Netting into the Sophoretin pool: An approach to trace GSTP1 inhibitors for reversing chemoresistance	6
Identification of calcineurin as a predictor of oocyte quality and fertilization competence based on microarray data	6
Interactions between DNA and the acridine intercalator: A computational study	6
Computational prediction of the effects of non-synonymous single nucleotide polymorphisms on the GPI-anchor transamidase subunit GPI8p of Plasmodium falciparum	6
Hybrid similarity based feature selection and cascade deep maxout fuzzy network for Autism Spectrum Disorder detection using EEG signal	5
Co-expression network and survival analysis of breast cancer inflammation and immune system hallmark genes	5
Editorial Board	5
Reconstruction of the binding pathway of an anti-HIV drug, Indinavir, in complex with the HTLV-1 protease using unaggregated unbiased molecular dynamics simulation	5
Structure-based virtual screening for novel potential selective inhibitors of class IIa histone deacetylases for cancer treatment	5
Design, synthesis, In-vitro, In-silico and DFT studies of novel functionalized isoxazoles as antibacterial and antioxidant agents	5
Elucidation of escitalopram oxalate and related antidepressants as putative inhibitors of PTP4A3/PRL-3 protein in hepatocellular carcinoma: A multi-computational investigation	5
Ensembling machine learning models to boost molecular affinity prediction	5
GTAMP-DTA: Graph transformer combined with attention mechanism for drug-target binding affinity prediction	5
Bioinformatics analysis and verification of gene targets for renal clear cell carcinoma	5
DeeProPre: A promoter predictor based on deep learning	5
Anti-proliferative 2,3-dihydro-1,3,4-thiadiazoles targeting VEGFR-2: Design, synthesis, in vitro, and in silico studies	5
Structure-based screening of FDA-approved drugs and molecular dynamics simulation to identify potential leukocyte antigen related protein (PTP-LAR) inhibitors	5
Design, synthesis, in-vitro, in-silico, DFT and POM studies of a novel family of sulfonamides as potent anti-triple-negative breast cancer agents	5
Multiscale modeling of the cellular uptake of C6 peptide-siRNA complexes	5
Computer-aided de novo design and optimization of novel potential inhibitors of HIV-1 Nef protein	5
Application of immunoinformatics to develop a novel and effective multiepitope chimeric vaccine against Variovorax durovernensis	5
Molecular insights into the mechanism of sugar-modified enkephalin binding to opioid receptors	5
TAP 1.0: A robust immunoinformatic tool for the prediction of tumor T-cell antigens based on AAindex properties	5
TransNeT-CGP: A cluster-based comorbid gene prioritization by integrating transcriptomics and network-topological features	5
Peripheral blood mononuclear cell derived biomarker detection using eXplainable Artificial Intelligence (XAI) provides better diagnosis of breast cancer	5
An ensemble learning framework for potential miRNA-disease association prediction with positive-unlabeled data	5
cDNA cloning, expression and bioinformatical analysis of Tssk genes in tree shrews	5
A prognosis-related based method for miRNA selection on liver hepatocellular carcinoma prediction	5
Mining channel-regulated peptides from animal venom by integrating sequence semantics and structural information	5
A knowledge-transfer-based approach for combining ordinal regression and medical scoring system in the early prediction of sepsis with electronic health records	5
Screening and computational characterization of novel antimicrobial cathelicidins from amphibian transcriptomic data	5
Cancer detection with various classification models: A comprehensive feature analysis using HMM to extract a nucleotide pattern	5
Harnessing the druggability at orthosteric and allosteric sites of PD-1 for small molecule discovery by an integrated in silico pipeline	5
In silico study of cancer stage-specific DNA methylation pattern in White breast cancer patients based on TCGA dataset	5
Tuning hyperparameters of machine learning algorithms and deep neural networks using metaheuristics: A bioinformatics study on biomedical and biological cases	5
In silico exploration of CB2 receptor agonist in the management of neuroinflammatory conditions by pharmacophore modeling	5
Selectivity mechanism of GRK2/5 inhibition through in silico investigation	5
IoT based healthcare system using fractional dung beetle optimization enabled deep learning for breast cancer classification	5
Impact of calcium ions on the structural and dynamic properties of heparin oligosaccharides by computational analysis	5
Multi-targeted therapeutic potential of stigmasterol from the Euphorbia ammak plant in treating lung and breast cancer	5
In silico analysis and prediction of transcription factors of the proteins interacting with astrocyte elevated gene-1	5
Molecular dynamic simulation analysis of SARS-CoV-2 spike mutations and evaluation of ACE2 from pets and wild animals for infection risk	4
Optimization of virtual screening against phosphoinositide 3-kinase delta: Integration of common feature pharmacophore and multicomplex-based molecular docking	4
Discovery of potential inhibitors targeting the kinase domain of polynucleotide kinase/phosphatase (PNKP): Homology modeling, virtual screening based on multiple conformations, and molecular dynamics	4
STRIDER: Steric hindrance and metal coordination identifier	4
HKFGCN: A novel multiple kernel fusion framework on graph convolutional network to predict microbe-drug associations	4
A comprehensive in Silico analysis of the functional and structural impact of single nucleotide polymorphisms (SNPs) in the human IL-33 gene	4
GGAECDA: Predicting circRNA-disease associations using graph autoencoder based on graph representation learning	4
K1K2NN: A novel multi-label classification approach based on neighbors for predicting COVID-19 drug side effects	4
Leukotriene B4 receptor 1 (BLT1) activation by leukotriene B4 (LTB4) and E resolvins (RvE1 and RvE2)	4
Real-to-bin conversion for protein residue distances	4
In vitro and in silico evaluation of new thieno[2,3-d]pyrimidines as anti-cancer agents and apoptosis inducers targeting VEGFR-2	4
Identifying cancer specific signaling pathways based on the dysregulation between genes	4
SNSynergy: Similarity network-based machine learning framework for synergy prediction towards new cell lines and new anticancer drug combinations	4
The method predicting interaction between protein targets and small-molecular ligands with the wide applicability domain	4
Global and local genomic features together modulate the spontaneous single nucleotide mutation rate	4
Replica-exchange optimization of antibody fragments	4
HR-LCMS and evaluation of anti-diabetic activity of Hemidesmus indicus (anantmool): Kinetic study, and molecular modelling approach	4
The influence of oxoG on the electronic properties of ds-DNA. Damage versus mismatch: A theoretical approach	4
A tag based joint extraction model for Chinese medical text	4
Cellular and molecular level host-pathogen interactions in Francisella tularensis: A microbial gene network study	4
An open set model for pest identification	4
OSADHI – An online structural and analytics based database for herbs of India	4
Exploring the effectiveness of the TSR-based protein 3-D structural comparison method for protein clustering, and structural motif identification and discovery of protein kinases, hydrolases, and SARS	4
SSE-Net: A novel network based on sequence spatial equation for Camellia sinensis lysine acetylation identification	4
Inflammation inhibitory activity of green tea, soybean, and guava extracts during Sars-Cov-2 infection through TNF protein in cytokine storm	4
A global report on the dynamics of COVID-19 with quarantine and hospitalization: A fractional order model with non-local kernel	4
An open source in silico workflow to assist in the design of fusion proteins	4
Synthesis cost-optimal targeted mutant protein libraries	4
In-silico optimization of resveratrol interaction with nano-borophene: A DFT-guided study of supramolecular artistry	4
Inferring gene regulatory network from single-cell transcriptomic data by integrating multiple prior networks	4
Exploration of functional relations among differentially co-expressed genes identifies regulators in glioblastoma	4
Integrated structure-guided computational design of novel substituted quinolizin-4-ones as Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) inhibitors	4
Molecular dynamics simulation study of gold nanosheet as drug delivery vehicles for anti-HIV-1 aptamers	4
Thiazole inhibitors of α-glucosidase: Positional isomerism modulates selectivity, enzyme binding and potency of inhibition	4
Integrated transcriptomics and proteomics data analysis identifies CDH17 as a key cell surface target in colorectal cancer	4
FusPB-ESM2: Fusion model of ProtBERT and ESM-2 for cell-penetrating peptide prediction	4
Generative Pre-trained Transformer (GPT) based model with relative attention for de novo drug design	4
Bisbenzylisoquinolines from Cissampelos pareira L. as antimalarial agents: Molecular docking, pharmacokinetics analysis, and molecular dynamic simulation studies	4
Dissection of hubs and bottlenecks in a protein-protein interaction network	4
MSFF-MA-DDI: Multi-Source Feature Fusion with Multiple Attention blocks for predicting Drug–Drug Interaction events	4
Inference of gene regulatory networks based on the Light Gradient Boosting Machine	4
Investigation of dual inhibition of antibacterial and antiarthritic drug candidates using combined approach including molecular dynamics, docking and quantum chemical methods	4
Reduced protein sequence patterns in identifying key structural elements of dissimilatory sulfite reductase homologs	4
Construction and validation of a prognostic model based on immune-metabolic-related genes in oral squamous cell carcinoma	3
Drug repurposing for hyperlipidemia associated disorders: An integrative network biology and machine learning approach	3
Structural protein fold recognition based on secondary structure and evolutionary information using machine learning algorithms	3
Virtual screening of dipeptidyl peptidase-4 inhibitors using quantitative structure–activity relationship-based artificial intelligence and molecular docking of hit compounds	3