| Chaos enhanced grey wolf optimization wrapped ELM for diagnosis of paraquat-poisoned patients |
82 |
| Design, synthesis, antimicrobial activity and computational studies of novel azo linked substituted benzimidazole, benzoxazole and benzothiazole derivatives |
25 |
| Docking techniques in pharmacology: How much promising? |
25 |
| THPep: A machine learning-based approach for predicting tumor homing peptides |
16 |
| Network-based approach to identify molecular signatures and therapeutic agents in Alzheimer's disease |
15 |
| In silico exploration of aryl sulfonamide analogs as voltage-gated sodium channel 1.7 inhibitors by using 3D-QSAR, molecular docking study, and molecular dynamics simulations |
14 |
| Molecular docking studies, charge transfer excitation and wave function analyses (ESP, ELF, LOL) on valacyclovir : A potential antiviral drug |
13 |
| In silico drug design of inhibitor of nuclear factor kappa B kinase subunit beta inhibitors from 2-acylamino-3-aminothienopyridines based on quantitative structure-activity relationships and molecular docking |
13 |
| Predicting drug-target interaction network using deep learning model |
12 |
| A merged molecular docking, ADME-T and dynamics approaches towards the genus of Arisaema as herpes simplex virus type 1 and type 2 inhibitors |
11 |
| Computer-aided drug design and virtual screening of targeted combinatorial libraries of mixed-ligand transition metal complexes of 2-butanone thiosemicarbazone |
11 |
| 3D QSAR Pharmacophore Based Virtual Screening for Identification of Potential Inhibitors for CDC25B |
11 |
| Protein secondary structure prediction using neural networks and deep learning: A review |
10 |
| Combined QSAR, molecular docking and molecular dynamics study on new Acetylcholinesterase and Butyrylcholinesterase inhibitors |
10 |
| Hardware acceleration of BWA-MEM genomic short read mapping for longer read lengths |
10 |
| In vitro and in silico evaluation of Centaurea saligna (K.Koch) Wagenitz-An endemic folk medicinal plant |
10 |
| Structure based virtual screening of the Ebola virus trimeric glycoprotein using consensus scoring |
10 |
| Combination of phenolic profiles, pharmacological properties and in silico studies to provide new insights on Silene salsuginea from Turkey |
9 |
| An integrative in silico approach to the structure of Omp33-36 in Acinetobacter baumannii |
9 |
| Identification of novel PPAR alpha/gamma dual agonists by pharmacophore screening, docking analysis, ADMET prediction and molecular dynamics simulations |
9 |
| New insights into the in vitro biological effects, in silico docking and chemical profile of clary sage - Salvia sclarea L. |
9 |
| Design, synthesis and evaluation of novel sulfonamides as potential anticancer agents |
8 |
| Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine by DFT/TD-DFT and molecular dynamics: A potential SSRI drug |
8 |
| Combined QSAR/QSPR and molecular docking study on fluoroquinolones to reduce biological enrichment |
8 |
| In silico structure prediction and inhibition mechanism studies of AtHDA14 as revealed by homology modeling, docking, molecular dynamics simulation |
8 |
| Synthesis, computational quantum chemical study, in silico ADMET and molecular docking analysis, in vitro biological evaluation of a novel sulfur heterocyclic thiophene derivative containing 3-triazole and pyridine moieties as a potential human topoisomerase II alpha inhibiting anticancer agent |
8 |
| Synthesis, biological evaluation and molecular docking studies of novel benzimidazole derivatives |
8 |
| Single crystal XRD, DFT investigations and molecular docking study of 2-((5-dimethyl-3-oxo-2-phenyl-3-dihydro-1H-pyrazol-4-yl)amino) naphthalene-4-dione as a potential anti- cancer lead molecule |
8 |
| Prioritization of potential drug targets against P-aeruginosa by core proteomic analysis using computational subtractive genomics and Protein-Protein interaction network |
8 |
| 2/3D-QSAR, molecular docking and MD simulation studies of FtsZ protein targeting benzimidazoles derivatives |
7 |
| Synthesis, anticancer activity, toxicity evaluation and molecular docking studies of novel phenylaminopyrimidine-(thio)urea hybrids as potential kinase inhibitors |
7 |
| Multifunctional approaches to provide potential pharmacophores for the pharmacy shelf: Heracleum sphondylium L. subsp. ternatum (Velen.) Brummitt |
7 |
| Genome-wide identification and expression analysis of StTCP transcription factors of potato (Solarium tuberosum L.) |
7 |
| Design, facile synthesis, and evaluation of novel spiro- and pyrazolo [5-c]quinazolines as cholinesterase inhibitors: Molecular docking and MM/GBSA studies |
7 |
| Targeting natural compounds against HER2 kinase domain as potential anticancer drugs applying pharmacophore based molecular modelling approaches |
7 |
| The anesthetic action of some polyhalogenated ethers-Monte Carlo method based QSAR study |
7 |
| An integrated in silico screening strategy for identifying promising disruptors of p53-MDM2 interaction |
7 |
| Multi-targeted potential of Pittosporum senacia Putt.: HPLC-ESI-MSn analysis, in silico docking, DNA protection, antimicrobial, enzyme inhibition, anticancer and apoptotic activity |
7 |
| Scaffold-based novel SHP2 allosteric inhibitors design using Receptor-Ligand pharmacophore model, virtual screening and molecular dynamics |
7 |
| Design, synthesis and biological evaluation of novel thiazol-2-yl benzamide derivatives as glucokinase activators |
7 |
| A class imbalance-aware Relief algorithm for the classification of tumors using microarray gene expression data |
7 |
| Combination of pharmacophore modeling and 3D-QSAR analysis of potential glyoxalase-I inhibitors as anticancer agents |
6 |
| The potential peptides against angiotensin-I converting enzyme through a virtual tripeptide-constructing library |
6 |
| A Computational workflow for the identification of the potent inhibitor of type II secretion system traffic ATPase of Pseudomonas aeruginosa |
6 |
| Synthesis, biological evaluation and molecular dynamics studies of 4-triazole clubbed Mannich bases |
6 |
| Transcriptome profilling analysis characterized the gene expression patterns responded to combined drought and heat stresses in soybean |
6 |
| Revelation of enzyme activity of mutant pyrazinamidases from Mycobacterium tuberculosis upon binding with various metals using quantum mechanical approach |
6 |
| Predictive biomarkers of colorectal cancer |
6 |
| Synthesis, biological evaluation, and computational studies of novel fused six-membered O-containing heterocycles as potential acetylcholinesterase inhibitors |
6 |
| CoMFA, CoMSIA, Topomer CoMFA, HQSAR, molecular docking and molecular dynamics simulations study of triazine morpholino derivatives as mTOR inhibitors for the treatment of breast cancer |
6 |
