| In Silico Computations of Selective Phytochemicals as Potential Inhibitors Against Major Biological Targets of Diabetes Mellitus |
9 |
| In Silico Appraisal, Synthesis, Antibacterial Screening and DNA Cleavage for 5-thiadiazole Derivative |
9 |
| Virtual Screening Meets Deep Learning |
6 |
| 4D-QSAR Study of Some Pyrazole Pyridine Carboxylic Acid Derivatives By Electron Conformational-Genetic Algorithm Method |
5 |
| Molecular Docking Studies Applied to a Dataset of Cruzain Inhibitors |
5 |
| Synthesis, In Silico Molecular Docking and Pharmacokinetic Studies, In Vitro Antimycobacterial and Antimicrobial Studies of New Imidozolones Clubbed with Thiazolidinedione |
4 |
| Molecular Modeling, Docking, Dynamics and Simulation of Gefitinib and its Derivatives with EGFR in Non-small Cell Lung Cancer |
4 |
| Binding Site and Potency Prediction of Teixobactin and other Lipid II Ligands by Statistical Base Scoring of Conformational Space Maps |
4 |
| Pharmacophore Modelling and 4D-QSAR Study of Ruthenium(II) Arene Complexes as Anticancer Agents (Inhibitors) by Electron Conformational-Genetic Algorithm Method |
3 |
| Hybrid Docking-QSAR Studies of 4-dihydropyridine- 5-Dicarboxamides as Potential Antitubercular Agents |
3 |
| Indexing Natural Products for their Antifungal Activity by Filters-based Approach: Disclosure of Discriminative Properties |
3 |
| Molecular Docking, In-Silico ADMET Study and Development of 6-Dihydropyrimidine Derivative as Protein Tyrosine Phosphatase Inhibitor: An Approach to Design and Develop Antidiabetic Agents |
3 |
| Beware of External Validation! - A Comparative Study of Several Validation Techniques used in QSAR Modelling |
2 |
| N-Substituted Aryl Sulphonamides as Potential Anti-Alzheimer's Agents: Design, Synthesis and Biological Evaluation |
2 |
| Computational Drug Designing and Prediction of Important Parameters Using in silico Methods-A Review |
2 |
| Molecular Docking Analysis of Caspase-3 Activators as Potential Anticancer Agents |
2 |
| In Silico Molecular Modelling of Selected Natural Ligands and their Binding Features with Estrogen Receptor Alpha |
2 |
| Quantitative Structure-Activity Relationship Study of Betulinic Acid Derivatives Against HIV using SMILES-based Descriptors |
2 |
| Synthesis, Structural Characterization and Docking Studies of Sulfamoyl-Phenyl Acid Esters as Dipeptidyl Peptidase-IV Inhibitors |
2 |
| 4D-QSAR Studies Using a New Descriptor of the Klopman Index: Antibacterial Activities of Sulfone Derivatives Containing 4-Oxadiazole Moiety Based on MCET Model |
2 |
| Quantitative Structure-Activity Relationships of Aquatic Narcosis: A Review |
2 |
| Comparative Docking Studies: A Drug Design Tool for Some Pyrazine- Thiazolidinone Based Derivatives for Anti-HIV Activity |
1 |
| DFT-based QSAR Modelling of Inhibitory Activity of Coumarins and Sulfocoumarins on Carbonic Anhydrase (CA) Isoforms (CA I and CA II) |
1 |
| Synthesis, Antibacterial Activity and Molecular Docking of Phospholidinones in Stigmastane Series |
1 |
| A Novel Amino Acid Sequence-based Computational Approach to Predicting Cell-penetrating Peptides |
1 |
| Virtual Screening Strategy Combined Bayesian Classification Model, Molecular Docking for Acetyl-CoA Carboxylases Inhibitors |
1 |
| Rational Discovery of Novel Squalene Synthase Inhibitors through Pharmacophore Modelling |
1 |
| Computational Study of Imidazolylporphyrin Derivatives as a Radio-pharmaceutical Ligand for Melanoma |
1 |
| Molecular Docking and Dynamic Simulation Studies of Terpenoids of I. wightii (Bentham) H. Hara against Acetylcholinesterase and Histone Deacetylase3 Receptors |
1 |
| New Resensitizers for the Nicotinic Acetylcholine Receptor by Ligand-Based Pharmacophore Modeling |
1 |
| Finding Novel Anti-carcinomas Compounds by Targeting SFRP4 Through Molecular Modeling, Docking and Dynamic Simulation Studies |
1 |
| 2D & 3D-QSAR Study on Novel Piperidine and Piperazine Derivatives as Acetylcholinesterase Enzyme Inhibitors |
1 |
| Lead Molecule Prediction and Characterization for Designing MERS-CoV 3C-Like Protease Inhibitors: An In Silico Approach |
1 |
| An Integrated-OFFT Model for the Prediction of Protein Secondary Structure Class |
1 |
| Combinatorial Design of Molecule using Activity-Linked Substructural Topological Information as Applied to Antitubercular Compounds |
1 |
| VaxiJen Dataset of Bacterial Immunogens: An Update |
1 |
| Broad Spectrum Peptide Vaccine Design Against Hepatitis C Virus |
1 |
| 2D QSAR Analysis of Substituted Quinoxalincs for their Antitubcrcular and Antileptospiral Activities |
1 |
| Identification of Hydroxamic Acid Based Selective HDAC1 Inhibitors: Computer Aided Drug Design Studies |
1 |
| 5-Disubstituted Phthalimides: Design, Synthesis and Anticonvulsant Activity in scPTZ and MES Models |
1 |
| Docking and 3D QSAR Studies on Substituted Cyclobutylphenyl Quinoline Derivatives as Inhibitors of Bacterial DNA Gyrase |
1 |
| Salient Aspects of PBP2A-inhibition; A QSAR Study |
0 |
| Development of QSPR Strategy for the Solubility Prediction |
0 |
| Structural Optimization of Mangiferin Binding to Cancer Molecular Targets: A Guide for Synthetic Derivatization |
0 |
| In silico Molecular Docking and ADME Studies of 1 4-Thiadiazole Derivatives in Relation to in vitro PON1 Activity |
0 |
| QSAR and Docking Studies on Piperidyl-cyclohexylurea Derivatives for Prediction of Selective and Potent Inhibitor of Matriptase |
0 |
| The Application of Machine Learning Techniques in Clinical Drug Therapy |
0 |
| Hetero-Tricyclic Lead Scaffold as Novel PDE5A Inhibitor for Antihypertensive Activity: In Silico Docking Studies |
0 |
| Exploring the Role of Water Molecules in the Ligand Binding Domain of PDE4B and PDE4D: Virtual Screening Based Molecular Docking of Some Active Scaffolds |
0 |
| QSAR Analysis of Multimodal Antidepressants Vortioxetine Analogs Using Physicochemical Descriptors and MLR Modeling |
0 |
