| Generative Recurrent Networks for De Novo Drug Design |
44 |
| Application of Generative Autoencoder in De Novo Molecular Design |
40 |
| De Novo Design of Bioactive Small Molecules by Artificial Intelligence |
33 |
| Does the Index of Ideality of Correlation Detect the Better Model Correctly? |
19 |
| A Novel/Old Modification of the First Zagreb Index |
11 |
| Design, Synthesis, SAR and Molecular Modeling Studies of Novel Imidazo[1-b][4]Thiadiazole Derivatives as Highly Potent Antimicrobial Agents |
8 |
| New QSPR Models to Predict the Flammability of Binary Liquid Mixtures |
8 |
| Docking of Covalent Ligands: Challenges and Approaches |
7 |
| Alkanes with the First Three Maximal/Minimal Modified First Zagreb Connection Indices |
7 |
| Classifiers and their Metrics Quantified |
6 |
| After Salisbury Nerve Agents Revisited |
6 |
| Property Prediction of Organic Donor Molecules for Photovoltaic Applications Using Extremely Randomized Trees |
6 |
| PySpark and RDKit: Moving towards Big Data in Cheminformatics |
6 |
| On the Misleading Use of QF32 for QSAR Model Comparison |
6 |
| PubChem and ChEMBL beyond Lipinski |
5 |
| GOWAWA Aggregation Operator-based Global Molecular Characterizations: Weighting Atom/bond Contributions (LOVIs/LOEIs) According to their Influence in the Molecular Encoding |
5 |
| Machine Learning Classification Models to Improve the Docking-based Screening: A Case of PI3K-Tankyrase Inhibitors |
5 |
| Cheminformatics in Drug Discovery, an Industrial Perspective |
5 |
| Edge Distance-based Topological Indices of Strength-Weighted Graphs and their Application to Coronoid Systems, Carbon Nanocones and SiO2 Nanostructures |
5 |
| A Survey of Multi-task Learning Methods in Chemoinformatics |
5 |
| Deep Generative Models for Molecular Science |
5 |
| The Acid/Base Profile of a Large Food Chemical Database |
4 |
| COX Inhibition Profiles and Molecular Docking Studies of the Lignan Hinokinin and Some Synthetic Derivatives |
4 |
| Ecotoxicological Modeling, Ranking and Prioritization of Pharmaceuticals Using QSTR and i-QSTTR Approaches: Application of 2D and Fragment Based Descriptors |
4 |
| Medicinal Chemistry Aware Database GDBMedChem |
4 |
| An Improved Binary Differential Evolution Algorithm for Feature Selection in Molecular Signatures |
4 |
| Combined Ligand and Fragment-based Drug Design of Selective Histone Deacetylase-6 Inhibitors |
4 |
| Chemistry-driven Hit-to-lead Optimization Guided by Structure-based Approaches |
4 |
| 3D Modeling of Tumor Necrosis Factor Receptor and Tumor Necrosis Factor-bound Receptor Systems |
4 |
| The Development of a Weighted Index to Optimise Compound Libraries for High Throughput Screening |
4 |
| Design of Potent Panobinostat Histone Deacetylase Inhibitor Derivatives: Molecular Considerations for Enhanced Isozyme Selectivity between HDAC2 and HDAC8 |
4 |
| Could Adenosine Recognize its Receptors with a Stoichiometry Other than 1:1? |
3 |
| HToPred: A Tool for Human Topoisomerase II Inhibitor Prediction |
3 |
| Predictive Models for Kinetic Parameters of Cycloaddition Reactions |
3 |
| A Neural Network QSPR Model for Accurate Prediction of Flash Point of Pure Hydrocarbons |
3 |
| Identification of New Potent Acetylcholinesterase Inhibitors Using Virtual Screening and in vitro Approaches |
3 |
| Intercorrelation Limits in Molecular Descriptor Preselection for QSAR/QSPR |
3 |
| Computational Approaches to Develop Isoquinoline Based Antibiotics through DNA Gyrase Inhibition Mechanisms Unveiled through Antibacterial Evaluation and Molecular Docking |
3 |
| In silico Predicted Glucose-1-phosphate Uridylyltransferase (GalU) Inhibitors Block a Key Pathway Required for Listeria Virulence |
3 |
| Cheminformatics Analysis of Dynamic WNK-Inhibitor Interactions |
3 |
| Active Search for Computer-aided Drug Design |
3 |
| Classification of Metal Binders by Naive Bayes Classifier on the Base of Molecular Fragment Descriptors and Ensemble Modeling |
3 |
| Virtual Screening Approach of Bacterial Peptide Deformylase Inhibitors Results in New Antibiotics |
2 |
| Filling Data Gaps by Read-across: A Mini Review on its Application, Developments and Challenges |
2 |
| Predicting Cytotoxicity and Enzymatic Activity of Diverse Chemicals Using Goldfish Scale Tissue and Topminnow Hepatoma Cell Line-based Data |
2 |
| Acute Rat and Mouse Oral Toxicity Determination of Anticholinesterase Inhibitor Carbamate Pesticides: A QSTR Approach |
2 |
| Polypharmacological Drug-target Inference for Chemogenomics |
2 |
| Cheminformatics Driven Development of Novel Therapies for Drug Resistant Prostate Cancer |
2 |
| Gaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor Strengths |
2 |
| Estimating Some General Molecular Descriptors of Saturated Hydrocarbons |
2 |
