| # | Title | Journal | Year | Citations |
|---|
| 1 | Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery | Current Computer-Aided Drug Design | 2011 | 1,955 |
| 2 | Recent Advances in Free Energy Calculations with a Combination of Molecular Mechanics and Continuum Models | Current Computer-Aided Drug Design | 2006 | 300 |
| 3 | Recent Advances in Ligand-Based Drug Design: Relevance and Utility of the Conformationally Sampled Pharmacophore Approach | Current Computer-Aided Drug Design | 2011 | 210 |
| 4 | ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors | Current Computer-Aided Drug Design | 2008 | 173 |
| 5 | Recent Advances in Docking and Scoring | Current Computer-Aided Drug Design | 2005 | 146 |
| 6 | Visualization of the Chemical Space in Drug Discovery | Current Computer-Aided Drug Design | 2008 | 131 |
| 7 | Metabolomics of Medicinal Plants: The Importance of Multivariate Analysis of Analytical Chemistry Data | Current Computer-Aided Drug Design | 2010 | 96 |
| 8 | Structure-Activity Relationships and Rational Design Strategies for Radical- Scavenging Antioxidants | Current Computer-Aided Drug Design | 2005 | 92 |
| 9 | Pharmacophore Based Drug Design Approach as a Practical Process in Drug Discovery | Current Computer-Aided Drug Design | 2010 | 79 |
| 10 | Nonlinear SVM Approaches to QSPR/QSAR Studies and Drug Design | Current Computer-Aided Drug Design | 2007 | 73 |
| 11 | The Role of Hydrophobicity in Toxicity Prediction | Current Computer-Aided Drug Design | 2006 | 72 |
| 12 | How to Measure the Similarity Between Protein Ligand-Binding Sites? | Current Computer-Aided Drug Design | 2008 | 64 |
| 13 | Chemical Graphs, Molecular Matrices and Topological Indices in Chemoinformatics and Quantitative Structure-Activity Relationships§ | Current Computer-Aided Drug Design | 2013 | 60 |
| 14 | Structural Alerts of Mutagens and Carcinogens | Current Computer-Aided Drug Design | 2006 | 58 |
| 15 | QSAR and QSPR Model Interpretation Using Partial Least Squares (PLS) Analysis | Current Computer-Aided Drug Design | 2012 | 57 |
| 16 | Inductive Descriptors: 10 Successful Years in QSAR | Current Computer-Aided Drug Design | 2005 | 53 |
| 17 | Assessing QSAR Limitations - A Regulatory Perspective | Current Computer-Aided Drug Design | 2005 | 52 |
| 18 | Hispidin and Lepidine E: Two Natural Compounds and Folic Acid as Potential Inhibitors of 2019-novel Coronavirus Main Protease (2019-nCoVMpro), Molecular Docking and SAR Study | Current Computer-Aided Drug Design | 2021 | 52 |
| 19 | Quantum Mechanical Scoring: Structural and Energetic Insights into Cyclin-Dependent Kinase 2 Inhibition by Pyrazolo[1,5-a]pyrimidines | Current Computer-Aided Drug Design | 2013 | 52 |
| 20 | Molecular Docking and ADME Studies of Natural Compounds of Agarwood Oil for Topical Anti-Inflammatory Activity | Current Computer-Aided Drug Design | 2013 | 51 |
| 21 | Docking and High Throughput Docking: Successes and the Challenge of Protein Flexibility | Current Computer-Aided Drug Design | 2008 | 50 |
| 22 | Prediction of Cell-Penetrating Peptides Using Artificial Neural Networks | Current Computer-Aided Drug Design | 2010 | 49 |
| 23 | Electrotopological State Atom (E-State) Index in Drug Design, QSAR, Property Prediction and Toxicity Assessment | Current Computer-Aided Drug Design | 2012 | 48 |
| 24 | 3D-QSAR Approaches in Drug Design: Perspectives to Generate Reliable CoMFA Models | Current Computer-Aided Drug Design | 2014 | 45 |
| 25 | Quantitative Sequence-Activity Model (QSAM): Applying QSAR Strategy to Model and Predict Bioactivity and Function of Peptides, Proteins and Nucleic Acids | Current Computer-Aided Drug Design | 2008 | 43 |
| 26 | The Challenge of Considering Receptor Flexibility in Ligand Docking and Virtual Screening | Current Computer-Aided Drug Design | 2005 | 42 |
| 27 | Recent Advances in Protein−Ligand Interactions: Molecular Dynamics Simulations and Binding Free Energy | Current Computer-Aided Drug Design | 2013 | 41 |
| 28 | A Short Review of the Generation of Molecular Descriptors and Their Applications in Quantitative Structure Property/Activity Relationships | Current Computer-Aided Drug Design | 2016 | 41 |
| 29 | Kohonen Artificial Neural Network and Counter Propagation Neural Network in Molecular Structure-Toxicity Studies | Current Computer-Aided Drug Design | 2005 | 40 |
| 30 | Computer-Aided Drug Design: Integration of Structure-Based and Ligand-Based Approaches in Drug Design | Current Computer-Aided Drug Design | 2007 | 40 |
| 31 | An Integrated Drug Development Approach Applying Topological Descriptors | Current Computer-Aided Drug Design | 2012 | 40 |
| 32 | PET and SPECT Imaging of Tumor Biology: New Approaches Towards Oncology Drug Discovery and Development | Current Computer-Aided Drug Design | 2008 | 39 |
| 33 | The Recent Trend in QSAR Modeling - Variable Selection and 3D-QSAR Methods | Current Computer-Aided Drug Design | 2007 | 38 |
| 34 | Molecular Dynamics as a Tool in Rational Drug Design: Current Status and Some Major Applications | Current Computer-Aided Drug Design | 2009 | 38 |
| 35 | Virtual Screening of Drugs: Score Functions, Docking, and Drug Design | Current Computer-Aided Drug Design | 2008 | 36 |
| 36 | Bioavailability Through PepT1: The Role of Computer Modelling in Intelligent Drug Design | Current Computer-Aided Drug Design | 2010 | 36 |
| 37 | New Features that Improve the Pharmacophore Tools from Accelrys | Current Computer-Aided Drug Design | 2011 | 35 |
| 38 | The Art of Data Mining the Minefields of Toxicity Databases to Link Chemistry to Biology | Current Computer-Aided Drug Design | 2006 | 34 |
| 39 | Novel Quantitative Structure-Activity Studies of HIV-1 Protease Inhibitors of the Cyclic Urea Type Using Descriptors Derived from Molecular Dynamics and Molecular Orbital Calculations | Current Computer-Aided Drug Design | 2009 | 34 |
| 40 | The Use of Immobilised Artificial Membrane (IAM) Chromatography for Determination of Lipophilicity | Current Computer-Aided Drug Design | 2006 | 33 |
| 41 | Computational Intelligence Methods for Docking Scores | Current Computer-Aided Drug Design | 2009 | 33 |
| 42 | Non-Linear Modeling and Chemical Interpretation with Aid of Support Vector Machine and Regression | Current Computer-Aided Drug Design | 2010 | 32 |
| 43 | Synthesis, In silico and In vitro Analysis of Hydrazones as Potential Antituberculosis Agents | Current Computer-Aided Drug Design | 2021 | 32 |
| 44 | Combined Virtual Screening Strategies | Current Computer-Aided Drug Design | 2009 | 31 |
| 45 | High Content Pharmacophores from Molecular Fields: A Biologically Relevant Method for Comparing and Understanding Ligands | Current Computer-Aided Drug Design | 2011 | 30 |
| 46 | Synthesis, admetSAR Predictions, DPPH Radical Scavenging Activity, and Potent Anti-mycobacterial Studies of Hydrazones of Substituted 4-(anilino methyl) benzohydrazides (Part 2) | Current Computer-Aided Drug Design | 2021 | 30 |
| 47 | Molecular Docking Studies Applied to a Dataset of Cruzain Inhibitors | Current Computer-Aided Drug Design | 2018 | 29 |
| 48 | Progress in the Use of HPLC for Evaluation of Lipophilicity | Current Computer-Aided Drug Design | 2006 | 29 |
| 49 | Aerosol Drug Delivery Optimization by Computational Methods for the Characterization of Total and Regional Deposition of Therapeutic Aerosols in the Respiratory System | Current Computer-Aided Drug Design | 2007 | 28 |
| 50 | A Review of Density Functional Theory Quantum Mechanics as Applied to Pharmaceutically Relevant Systems | Current Computer-Aided Drug Design | 2007 | 28 |
