Computational Biology and Chemistry

Article	Citations
A comprehensive application: Molecular docking and network pharmacology for the prediction of bioactive constituents and elucidation of mechanisms of action in component-based Chinese medicine	96
Geo-Measures: A PyMOL plugin for protein structure ensembles analysis	75
Spectroscopic elucidation (FT-IR, FT-Raman and UV-visible) with NBO, NLO, ELF, LOL, drug likeness and molecular docking analysis on 1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole: An antiprotozoa	75
Predicting potential miRNA-disease associations by combining gradient boosting decision tree with logistic regression	63
Synthesis, structural elucidation, DFT calculation, biological studies and DNA interaction of some aryl hydrazone Cr3+, Fe3+, and Cu2+ chelates	62
Tuning hyperparameters of machine learning algorithms and deep neural networks using metaheuristics: A bioinformatics study on biomedical and biological cases	62
Virtual screening of approved drugs as potential SARS-CoV-2 main protease inhibitors	60
Molecular docking studies, structural and spectroscopic properties of monomeric and dimeric species of benzofuran-carboxylic acids derivatives: DFT calculations and biological activities	58
Incorporating deep learning and multi-omics autoencoding for analysis of lung adenocarcinoma prognostication	55
Repurposing approved drugs as potential inhibitors of 3CL-protease of SARS-CoV-2: Virtual screening and structure based drug design	54
A deep learning approach based on convolutional LSTM for detecting diabetes	52
Design, molecular docking analysis of an anti-inflammatory drug, computational analysis and intermolecular interactions energy studies of 1-benzothiophene-2-carboxylic acid	48
Interaction of the prototypical α-ketoamide inhibitor with the SARS-CoV-2 main protease active site in silico: Molecular dynamic simulations highlight the stability of the ligand-protein complex	48
Exploring the mechanism of action Xianlingubao Prescription in the treatment of osteoporosis by network pharmacology	48
BERT-Promoter: An improved sequence-based predictor of DNA promoter using BERT pre-trained model and SHAP feature selection	46
Interaction of small molecules with the SARS-CoV-2 main protease in silico and in vitro validation of potential lead compounds using an enzyme-linked immunosorbent assay	41
A Recurrent Neural Network model to predict blood–brain barrier permeability	40
SETE: Sequence-based Ensemble learning approach for TCR Epitope binding prediction	40
Structure-based virtual screening of influenza virus RNA polymerase inhibitors from natural compounds: Molecular dynamics simulation and MM-GBSA calculation	39
Inferring LncRNA-disease associations based on graph autoencoder matrix completion	39
Computational study of 3-thiophene acetic acid: Molecular docking, electronic and intermolecular interactions investigations	37
Exploration of the mechanism of Zisheng Shenqi decoction against gout arthritis using network pharmacology	32
Protein kinase inhibitors’ classification using K-Nearest neighbor algorithm	31
Network pharmacology analysis of Chaihu Lizhong Tang treating non-alcoholic fatty liver disease	31
In silico modeling for dual inhibition of acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes in Alzheimer’s disease	31

Site mapping and small molecule blind docking reveal a possible target site on the SARS-CoV-2 main protease dimer interface	30
Identification of novel human USP2 inhibitor and its putative role in treatment of COVID-19 by inhibiting SARS-CoV-2 papain-like (PLpro) protease	29
Intelligent system based on data mining techniques for prediction of preterm birth for women with cervical cerclage	28
hERG-Att: Self-attention-based deep neural network for predicting hERG blockers	28
Efficient machine learning model for predicting drug-target interactions with case study for Covid-19	27
Designing a potent L1 protein-based HPV peptide vaccine: A bioinformatics approach	27
Theoretical analysis of bacterial efflux pumps inhibitors: Strategies in-search of competent molecules and develop next	26
A global report on the dynamics of COVID-19 with quarantine and hospitalization: A fractional order model with non-local kernel	26
Atom counting method for determining elemental composition of viruses and its applications in biothermodynamics and environmental science	26
Genome-wide analysis of the MADS-Box gene family in Chrysanthemum	25
An in-silico approach to study the possible interactions of miRNA between human and SARS-CoV2	25
ncRDeep: Non-coding RNA classification with convolutional neural network	24
LMI-DForest: A deep forest model towards the prediction of lncRNA-miRNA interactions	24
Computational prediction of protein ubiquitination sites mapping on Arabidopsis thaliana	23
Cholinesterases, carbonic anhydrase inhibitory properties and in silico studies of novel substituted benzylamines derived from dihydrochalcones	22
A machine learning approach to select features important to stroke prognosis	22
Predicting novel CircRNA-disease associations based on random walk and logistic regression model	22
lncRNA-miRNA-mRNA interaction network for colorectal cancer; An in silico analysis	22
Alkylated benzimidazoles: Design, synthesis, docking, DFT analysis, ADMET property, molecular dynamics and activity against HIV and YFV	22
Swarm intelligence based clustering technique for automated lesion detection and diagnosis of psoriasis	21
Gene structure, evolution and expression analysis of the P-ATPase gene family in Chinese pear (Pyrus bretschneideri)	21
Apache Spark based kernelized fuzzy clustering framework for single nucleotide polymorphism sequence analysis	21
Identification of human microRNA-disease association via hypergraph embedded bipartite local model	21
New naphthalene derivative for cost-effective AChE inhibitors for Alzheimer’s treatment: In silico identification, in vitro and in vivo validation	20
Designing, characterization, biological, DFT, and molecular docking analysis for new FeAZD, NiAZD, and CuAZD complexes incorporating 1-(2-hydroxyphenylazo)− 2-naphthol (H2AZD)	19
Comprehensive analyses of bioinformatics applications in the fight against COVID-19 pandemic	19
Improved neural networks based on genetic algorithm for pulse recognition	19
CWLy-SVM: A support vector machine-based tool for identifying cell wall lytic enzymes	18
RNA-Seq analysis reveals pluripotency-associated genes and their interaction networks in human embryonic stem cells	17
Exploring of antioxidant and antibacterial properties of novel 1,3,4-thiadiazole derivatives: Facile synthesis, structural elucidation and DFT approach to antioxidant characteristics	17
GanDTI: A multi-task neural network for drug-target interaction prediction	16
MD-UNET: Multi-input dilated U-shape neural network for segmentation of bladder cancer	16
Profiling the structural determinants of pyrrolidine derivative as gelatinases (MMP-2 and MMP-9) inhibitors using in silico approaches	16
DeepAdd: Protein function prediction from k-mer embedding and additional features	16
In silico virtual screening of potent inhibitor to hamper the interaction between HIV-1 integrase and LEDGF/p75 interaction using E-pharmacophore modeling, molecular docking, and dynamics simulations	16
A review of Cloud computing technologies for comprehensive microRNA analyses	15
Identification of potential inhibitors of human methionine aminopeptidase (type II) for cancer therapy: Structure-based virtual screening, ADMET prediction and molecular dynamics studies	15
iPiDA-sHN: Identification of Piwi-interacting RNA-disease associations by selecting high quality negative samples	15
Study of the structure and binding site features of FaEXPA2, an α-expansin protein involved in strawberry fruit softening	14
In silico and in vitro assessment of androgen receptor antagonists	14
Virtual screening using docking and molecular dynamics of cannabinoid analogs against CB1 and CB2 receptors	14
A DFT study on the metal ion selectivity of deferiprone complexes	14
Amyloid β fibrils disruption by kolaviron: Molecular docking and extended molecular dynamics simulation studies	14
Identification of epilepsy from intracranial EEG signals by using different neural network models	14
The severity prediction of the binary and multi-class cardiovascular disease − A machine learning-based fusion approach	14
Bioinformatics analysis and verification of gene targets for renal clear cell carcinoma	14
Dual computational and biological assessment of some promising nucleoside analogs against the COVID-19-Omicron variant	13
N-glycosylation and ubiquitinylation of PD-L1 do not restrict interaction with BMS-202: A molecular modeling study	13
Designing of precise vaccine construct against visceral leishmaniasis through predicted epitope ensemble: A contemporary approach	13
In silico prediction of human genes as potential targets for rice miRNAs	13

Robust biomarker screening from gene expression data by stable machine learning-recursive feature elimination methods	13
Genetic analysis of SARS-CoV-2 isolates collected from Bangladesh: Insights into the origin, mutational spectrum and possible pathomechanism	12
Clinical significance of transcription factor RUNX2 in lung adenocarcinoma and its latent transcriptional regulating mechanism	12
TAP 1.0: A robust immunoinformatic tool for the prediction of tumor T-cell antigens based on AAindex properties	12
In silico prediction of peptide variants from chia (S. hispanica L.) with antimicrobial, antibiofilm, and antioxidant potential	12
C-iSUMO: A sumoylation site predictor that incorporates intrinsic characteristics of amino acid sequences	12
Enhancing the binding of the β-sheet breaker peptide LPFFD to the amyloid-β fibrils by aromatic modifications: A molecular dynamics simulation study	12
Molecular docking, quantum chemical computational and vibrational studies on bicyclic heterocycle “6-nitro-2,3-dihydro-1,4-benzodioxine”: Anti-cancer agent	12
Identification of key genes of hesperidin in inhibition of breast cancer stem cells by functional network analysis	11
Computational modeling of imines based anti-oxidant and anti-esterases compounds: Synthesis, single crystal and In-vitro assessment	11
Structure-based discovery of novel inhibitors of Mycobacterium tuberculosis CYP121 from Indonesian natural products	11
In-silico analysis of cucumber (Cucumis sativus L.) Genome for WRKY transcription factors and cis-acting elements	11
The role of human C5a as a non-genomic target in corticosteroid therapy for management of severe COVID19	11
A new approach for determining SARS-CoV-2 epitopes using machine learning-based in silico methods	10
Ensembling machine learning models to boost molecular affinity prediction	10
Docking-based virtual screening studies aiming at the covalent inhibition of SARS-CoV-2 MPro by targeting the cysteine 145	10
Exploring two-dimensional graphene and boron-nitride as potential nanocarriers for cytarabine and clofarabine anti-cancer drugs	10
Early diagnosis of Parkinson’s disease: A combined method using deep learning and neuro-fuzzy techniques	10
Design, synthesis, evaluation of new 3-acetylisoxazolines and their hybrid analogous as anticancer agents: In vitro and in silico analysis	10
Beyond standard pipeline and p < 0.05 in pathway enrichment analyses	10
Tyrosol 1,2,3-triazole analogues as new acetylcholinesterase (AChE) inhibitors	10
Protein structure optimization using improved simulated annealing algorithm on a three-dimensional AB off-lattice model	10
Design and various in silico studies of the novel curcumin derivatives as potential candidates against COVID-19 -associated main enzymes	9
ScGSLC: An unsupervised graph similarity learning framework for single-cell RNA-seq data clustering	9
L2,1-Extreme Learning Machine: An Efficient Robust Classifier for Tumor Classification	9
Molecular simulation studies to reveal the binding mechanisms of shikonin derivatives inhibiting VEGFR-2 kinase	9
Uncovering the pharmacological mechanism of motherwort (Leonurus japonicus Houtt.) for treating menstrual disorders: A systems pharmacology approach	9
Prediction of 5-hydroxytryptamine transporter inhibitors based on machine learning	9
Mathematical modeling and analysis of the SARS-Cov-2 disease with reinfection	9
Identification of key genes and expression profiles in osteoarthritis by co-expressed network analysis	9
Chemical characterization, computational analysis and biological views on Daphne gnidioides Jaub. & Spach extracts: Can a new raw material be provided for biopharmaceutical applications?	9
Improved intelligent water drop-based hybrid feature selection method for microarray data processing	8
Prognostic prediction of carcinoma by a differential-regulatory-network-embedded deep neural network	8
A representation transfer learning approach for enhanced prediction of growth hormone binding proteins	8
Design of (quinolin-4-ylthio)carboxylic acids as new Escherichia coli DNA gyrase B inhibitors: machine learning studies, molecular docking, synthesis and biological testing	8
The reactivity of neurotransmitters and their metabolites towards various nitrogen-centered radicals: Experimental, theoretical, and biotoxicity evaluation	8
TTRMDB: A database for structural and functional analysis on the impact of SNPs over transthyretin (TTR) using bioinformatic tools	8
conLSH: Context based Locality Sensitive Hashing for mapping of noisy SMRT reads	8
diSBPred: A machine learning based approach for disulfide bond prediction	8
N-glycosylation of High Mobility Group Box 1 protein (HMGB1) modulates the interaction with glycyrrhizin: A molecular modeling study	8
Machine learning prediction of 3CL SARS-CoV-2 docking scores	8
Cellular and molecular level host-pathogen interactions in Francisella tularensis: A microbial gene network study	8
Identification of novel vaccine candidates against carbapenem resistant Klebsiella pneumoniae: A systematic reverse proteomic approach	8
Insights into binding molecular mechanism of hemagglutinin H3N2 of influenza virus complexed with arbidol and its derivative: A molecular dynamics simulation perspective	8
De novo design based identification of potential HIV-1 integrase inhibitors: A pharmacoinformatics study	8
Structural protein fold recognition based on secondary structure and evolutionary information using machine learning algorithms	8
Bisbenzylisoquinolines from Cissampelos pareira L. as antimalarial agents: Molecular docking, pharmacokinetics analysis, and molecular dynamic simulation studies	8
Structure-based modeling of turnover of Bcl-2 family proteins bound to voltage-dependent anion channel 2 (VDAC2): Implications for the mechanisms of proapoptotic activation of Bak and Bax in vivo	8
Exploring enzyme inhibition profiles of novel halogenated chalcone derivatives on some metabolic enzymes: Synthesis, characterization and molecular modeling studies	8
Virtual screening of dipeptidyl peptidase-4 inhibitors using quantitative structure–activity relationship-based artificial intelligence and molecular docking of hit compounds	7
Triple Mycobacterial ATP-synthase mutations impedes Bedaquiline binding: Atomistic and structural perspectives	7
Effective single-cell clustering through ensemble feature selection and similarity measurements	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
Discovery of potentially biased agonists of mu-opioid receptor (MOR) through molecular docking, pharmacophore modeling, and MD simulation	7
Computational docking investigation of phytocompounds from bergamot essential oil against Serratia marcescens protease and FabI: Alternative pharmacological strategy	7
Identifying critical states of hepatocellular carcinoma based on landscape dynamic network biomarkers	7
Deep protein representations enable recombinant protein expression prediction	7
Data fusion-based algorithm for predicting miRNA–Disease associations	7
In-silico investigations of selective miRNA-gene targets and their validation studies in obstructive sleep apnea (OSA) patient cohorts	7
A meta-analysis of tumor necrosis factor (TNF) gene polymorphism and susceptibility to influenza A (H1N1)	7
Transcription factors and chaperone proteins play a role in launching a faster response to heat stress and aggregation	7
A multilevel approach for screening natural compounds as an antiviral agent for COVID-19	7
In silico and in vitro studies of thiosemicarbazone-indole hybrid compounds as potent α-glycosidase inhibitors	7
Homotherapy for heteropathy active components and mechanisms of Qiang-Huo-Sheng-Shi decoction for treatment of rheumatoid arthritis and osteoarthritis	7
In silico identification of potential inhibitors against human 2’-5’- oligoadenylate synthetase (OAS) proteins	7
Design and In-silico study of bioimaging fluorescence Graphene quantum dot-Bovine serum albumin complex synthesized by diimide-activated amidation	7
Modelling the spread of covid-19 in the capital of Brazil using numerical solution and cellular automata	7
A comprehensive in Silico analysis of the functional and structural impact of single nucleotide polymorphisms (SNPs) in the human IL-33 gene	7
Experimental and theoretical studies of Palladium-hydrazide complexes’ interaction with DNA and BSA, in vitro cytotoxicity activity and plasmid cleavage ability	7
Green synthesis of selenium based N-heterocyclic carbene compounds; structural, in-vitro anticancer and molecular docking studies	7
A computational study of non-coding RNAs on the regulation of activating transcription factor 3 in human breast cancer cells	7
In silico design novel (5-imidazol-2-yl-4-phenylpyrimidin-2-yl)[2-(2-pyridylamino)ethyl]amine derivatives as inhibitors for glycogen synthase kinase 3 based on 3D-QSAR, molecular docking and molecular	7
Deep_CNN_LSTM_GO: Protein function prediction from amino-acid sequences	7
Metaheuristics for multiple sequence alignment: A systematic review	7
PALB2 as a potential prognostic biomarker for colorectal cancer	6
Physicochemical properties, drug likeness, ADMET, DFT studies, and in vitro antioxidant activity of oxindole derivatives	6
Clinicopathological value and underlying molecular mechanism of annexin A2 in 992 cases of thyroid carcinoma	6
iR5hmcSC: Identifying RNA 5-hydroxymethylcytosine with multiple features based on stacking learning	6
The Wnt pathway can stabilize hybrid phenotypes in the epithelial-mesenchymal transition: A logical modeling approach	6
Molecular dynamic simulation analysis of SARS-CoV-2 spike mutations and evaluation of ACE2 from pets and wild animals for infection risk	6

Exploring the mechanism of Cremastra Appendiculata (SUANPANQI) against breast cancer by network pharmacology and molecular docking	6
Refined pharmacophore features for virtual screening of human thromboxane A2 receptor antagonists	6
Exploiting reverse vaccinology approach for the design of a multiepitope subunit vaccine against the major SARS-CoV-2 variants	6
Structure-based virtual screening of dipeptidyl peptidase 4 inhibitors and their in vitro analysis	6
The RIT1 C-terminus associates with lipid bilayers via charge complementarity	6
QSAR-based virtual screening of traditional Chinese medicine for the identification of mitotic kinesin Eg5 inhibitors	6
Natural selection shaped the evolution of amino acid usage in mammalian toll like receptor genes	6
FPDock: Protein–protein docking using flower pollination algorithm	6
A network-based pharmacology study of active compounds and targets of Fritillaria thunbergii against influenza	6
Insights regarding novel biomarkers and the pathogenesis of primary colorectal carcinoma based on bioinformatic analysis	6
In silico design, synthesis and anti-HIV activity of quinoline derivatives as non-nucleoside reverse transcriptase inhibitors (NNRTIs)	6
MinimapR: A parallel alignment tool for the analysis of large-scale third-generation sequencing data	6
Protein complex prediction in interaction network based on network motif	6
ProS-GNN: Predicting effects of mutations on protein stability using graph neural networks	6
ABLE: Attention based learning for enzyme classification	6
Prediction of human-Streptococcus pneumoniae protein-protein interactions using logistic regression	6
Perturbations of pathway co-expression network identify a core network in metastatic breast cancer	6
LPI-CSFFR: Combining serial fusion with feature reuse for predicting LncRNA-protein interactions	6
Mutation-based Binary Aquila optimizer for gene selection in cancer classification	6
Design, semi-synthesis, anti-cancer assessment, docking, MD simulation, and DFT studies of novel theobromine-based derivatives as VEGFR-2 inhibitors and apoptosis inducers	6
1,3-Oxazole derivatives of cytisine as potential inhibitors of glutathione reductase of Candida spp.: QSAR modeling, docking analysis and experimental study of new anti-Candida agents	6
ActTRANS: Functional classification in active transport proteins based on transfer learning and contextual representations	6
Identifying essential proteins using modified-monkey algorithm (MMA)	6
North East India medicinal plants database (NEI-MPDB)	6
Convolutional neural networks with image representation of amino acid sequences for protein function prediction	6
Molecular insight for the role of key residues of calreticulin in its binding activities: A computational study	6
Forcefield evaluation and accelerated molecular dynamics simulation of Zn(II) binding to N-terminus of amyloid-β	6
Polymorphic landscape of SARS-CoV-2 genomes isolated from Indian population in 2020 demonstrates rapid evolution in ORF3a, ORF8, nucleocapsid phosphoprotein and spike glycoprotein	6
Lung cancer prediction using multi-gene genetic programming by selecting automatic features from amino acid sequences	6
Machine learning and molecular simulation ascertain antimicrobial peptide against Klebsiella pneumoniae from public database	6
Genome re-seqeunce and analysis of Burkholderia glumae strain AU6208 and evidence of toxoflavin: A potential bacterial toxin	6
Instruction of molecular structure similarity and scaffolds of drugs under investigation in ebola virus treatment by atom-pair and graph network: A combination of favipiravir and molnupiravir	6
Multi-scale top-down approach for modelling epileptic protein-protein interaction network analysis to identify driver nodes and pathways	5
In silico analysis and characterization of medicinal mushroom cystathionine beta-synthase as an angiotensin converting enzyme (ACE) inhibitory protein	5
A survey on genomic data by privacy-preserving techniques perspective	5
Theoretical studies and NMR assay of coumarins and neoflavanones derivatives as potential inhibitors of acetylcholinesterase	5
ICTC-RAAC: An improved web predictor for identifying the types of ion channel-targeted conotoxins by using reduced amino acid cluster descriptors	5
m6A-Finder: Detecting m6A methylation sites from RNA transcriptomes using physical and statistical properties based features	5
Competition between Ag+ and Ni2+ in nickel enzymes: Implications for the Ag+ antibacterial activity	5
SubFeat: Feature subspacing ensemble classifier for function prediction of DNA, RNA and protein sequences	5
Identification of Novel TRPC5 Inhibitors by Pharmacophore-Based and Structure-Based Approaches	5
Insight into the structures of Interleukin-18 systems	5
Genome-wide identification and characterization of long non-coding RNAs involved in acquired resistance to gefitinib in non-small-cell lung cancer	5
Prediction for understanding the effectiveness of antiviral peptides	5
Inverse screening of Simvastatin kinase targets from glioblastoma druggable kinome	5
Potential Achilles heels of SARS-CoV-2 are best displayed by the base order-dependent component of RNA folding energy	5
Design, synthesis, antibacterial evaluation, molecular docking and computational study of 4-alkoxy/aryloxyphenyl cyclopropyl methane oxime derivatives	5
Similar, or dissimilar, that is the question. How different are methods for comparison of compounds similarity?	5
Molecular modeling studies to discover novel mIDH2 inhibitors with high selectivity for the primary and secondary mutants	5
MiR-330-3p and miR-485-5p as biomarkers for glioblastoma: An integrated bioinformatics and experimental study	5
Phytotoxic property of metabolites isolated from Garcinia gardneriana	5
Discovering inhibitors of TEAD palmitate binding pocket through virtual screening and molecular dynamics simulation	5
Designing potential siRNA molecule for the nucleocapsid(N) gene silencing of different SARS-CoV-2 strains of Bangladesh: Computational approach	5
Discovery of potential inhibitors targeting the kinase domain of polynucleotide kinase/phosphatase (PNKP): Homology modeling, virtual screening based on multiple conformations, and molecular dynamics	5
Theoretical study of copper binding to GHK peptide	5
SE-BLTCNN: A channel attention adapted deep learning model based on PSSM for membrane protein classification	5
Design, DFT studies, antimicrobial and antioxidant potential of Binuclear N-heterocyclic Carbene (NHCs) complexes, Probing the aspect of DNA interaction through In-vitro and In-silico approach	5
Down regulation of lactotransferrin enhanced radio-sensitivity of nasopharyngeal carcinoma	5
Drug repurposing for Basal breast cancer subpopulations using modular network signatures	5
Structure-based virtual screening of natural products as potential stearoyl-coenzyme a desaturase 1 (SCD1) inhibitors	5
Elucidation of partial activation of cannabinoid receptor type 2 and identification of potential partial agonists: Molecular dynamics simulation and structure-based virtual screening	5
Comparative analysis of salt responsive gene regulatory networks in rice and Arabidopsis	5
GGAECDA: Predicting circRNA-disease associations using graph autoencoder based on graph representation learning	5
A tag based joint extraction model for Chinese medical text	5
HR-LCMS and evaluation of anti-diabetic activity of Hemidesmus indicus (anantmool): Kinetic study, and molecular modelling approach	5
Structure-based virtual screening for novel potential selective inhibitors of class IIa histone deacetylases for cancer treatment	5
ChromosomeNet: A massive dataset enabling benchmarking and building basedlines of clinical chromosome classification	4
Discovery of small-molecule PD-1/PD-L1 antagonists through combined virtual screening and experimental validation	4
Gene expression analysis of combined RNA-seq experiments using a receiver operating characteristic calibrated procedure	4
Mutation in Eth A protein of Mycobacterium tuberculosis conferred drug tolerance against enthinoamide in Mycobacterium smegmatis mc2155	4
Cerebral aneurysm evolution modeling from microstructural computational models to machine learning: A review	4
Prediction of potential deleterious nonsynonymous single nucleotide polymorphisms of HIF1A gene: A computational approach	4
A three-phase method for identifying functionally related protein groups in weighted PPI networks	4
Could chroman-4-one derivative be a better inhibitor of PTR1? – Reason for the identified disparity in its inhibitory potency in Trypanosoma brucei and Leishmania major	4
Cell-based assays and molecular simulation reveal that the anti-cancer harmine is a specific matrix metalloproteinase-3 (MMP-3) inhibitor	4
Computational approach to target USP28 for regulating Myc	4
In silico analysis of proteins and microRNAs related to human African trypanosomiasis in tsetse fly	4
Transfer learning with molecular graph convolutional networks for accurate modeling and representation of bioactivities of ligands targeting GPCRs without sufficient data	4
In silico drug repositioning of FDA-approved drugs to predict new inhibitors for alpha-synuclein aggregation	4
The fractal dimension as a measure for characterizing genetic variation of the human genome	4
Transient pockets as mediators of gas molecules routes inside proteins: The case study of dioxygen pathway in homogentisate 1,2-dioxygenase and its implication in Alkaptonuria development	4
Dissection of hubs and bottlenecks in a protein-protein interaction network	4
Integrated regulatory network based on lncRNA-miRNA-mRNA-TF reveals key genes and sub-networks associated with dilated cardiomyopathy	4
Prediction of 2-hydroxyisobutyrylation sites by integrating multiple sequence features with ensemble support vector machine	4
Flexibility of enzymatic transitions as a hallmark of optimized enzyme steady-state kinetics and thermodynamics	4
T-A-MFFNet: Multi-feature fusion network for EEG analysis and driving fatigue detection based on time domain network and attention network	4
Ortho_Sim_Loc: Essential protein prediction using orthology and priority-based similarity approach	4
A graph-based multi-sample test for identifying pathways associated with cancer progression	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
DeeProPre: A promoter predictor based on deep learning	4
Integrated structure-guided computational design of novel substituted quinolizin-4-ones as Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) inhibitors	4
Peripheral blood mononuclear cell derived biomarker detection using eXplainable Artificial Intelligence (XAI) provides better diagnosis of breast cancer	4
An ensemble learning framework for potential miRNA-disease association prediction with positive-unlabeled data	4
DTIP-TC2A: An analytical framework for drug-target interactions prediction methods	4
Designing of thiazolidinones against chicken pox, monkey pox, and hepatitis viruses: A computational approach	4