| New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community |
144 |
| K-DEEP: Protein-Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks |
65 |
| Analyzing Learned Molecular Representations for Property Prediction |
48 |
| Deep Learning in Chemistry |
47 |
| GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features |
47 |
| GuacaMol: Benchmarking Models for de Novo Molecular Design |
46 |
| Reinforced Adversarial Neural Computer for de Novo Molecular Design |
39 |
| Comparative Assessment of Scoring Functions: The CASF-2016 Update |
38 |
| Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition |
35 |
| Most Ligand-Based Classification Benchmarks Reward Memorization Rather than Generalization |
28 |
| Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations |
27 |
| Using AMBER18 for Relative Free Energy Calculations |
26 |
| In Need of Bias Control: Evaluating Chemical Data for Machine Learning in Structure-Based Virtual Screening |
25 |
| Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview |
23 |
| Predictive Multitask Deep Neural Network Models for ADME-Tox Properties: Learning from Large Data Sets |
23 |
| Prediction of CYP450 Enzyme-Substrate Selectivity Based on the Network-Based Label Space Division Method |
21 |
| Toxic Colors: The Use of Deep Learning for Predicting Toxicity of Compounds Merely from Their Graphic Images |
21 |
| Conditional Molecular Design with Deep Generative Models |
21 |
| SCScore: Synthetic Complexity Learned from a Reaction Corpus |
20 |
| Steered Molecular Dynamics Simulation in Rational Drug Design |
19 |
| Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning |
19 |
| Quantitative Toxicity Prediction Using Topology Based Multitask Deep Neural Networks |
18 |
| Deep Learning-Based Prediction of Drug-Induced Cardiotoxicity |
18 |
| De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping |
18 |
| Evaluation of AutoDock and AutoDock Vina on the CASF-2013 Benchmark |
17 |
| QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics |
17 |
| Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment |
16 |
| Deep Reinforcement Learning for Multiparameter Optimization in de novo Drug Design |
16 |
| Shape-Based Generative Modeling for de Novo Drug Design |
16 |
| Protein Family-Specific Models Using Deep Neural Networks and Transfer Learning Improve Virtual Screening and Highlight the Need for More Data |
15 |
| Characterization of the Chemical Space of Known and Readily Obtainable Natural Products |
15 |
| Comparative Evaluation of Covalent Docking Tools |
15 |
| DeepDDG: Predicting the Stability Change of Protein Point Mutations Using Neural Networks |
14 |
| Frechet ChemNet Distance: A Metric for Generative Models for Molecules in Drug Discovery |
14 |
| LightGBM: An Effective and Scalable Algorithm for Prediction of Chemical Toxicity-Application to the Tox21 and Mutagenicity Data Sets |
13 |
| Drug Analogs from Fragment-Based Long Short-Term Memory Generative Neural Networks |
13 |
| A New Approach for Drug Target and Bioactivity Prediction: The Multifingerprint Similarity Search Algorithm (MuSSeL) |
13 |
| Allosteric Modulation of Human Hsp90 alpha Conformational Dynamics |
13 |
| QSAR Modeling of ToxCast Assays Relevant to the Molecular Initiating Events of AOPs Leading to Hepatic Steatosis |
12 |
| Critical Assessment of the Hildebrand and Hansen Solubility Parameters for Polymers |
12 |
| Recurrent Neural Network Model for Constructive Peptide Design |
12 |
| Hit Dexter 2.0: Machine-Learning Models for the Prediction of Frequent Hitters |
12 |
| Improved Method of Structure-Based Virtual Screening via Interaction-Energy-Based Learning |
12 |
| Dissecting Machine-Learning Prediction of Molecular Activity: Is an Applicability Domain Needed for Quantitative Structure-Activity Relationship Models Based on Deep Neural Networks? |
12 |
| Enhancing Retrosynthetic Reaction Prediction with Deep Learning Using Multiscale Reaction Classification |
12 |
| Virtual Compound Libraries in Computer-Assisted Drug Discovery |
12 |
| TTClust: A Versatile Molecular Simulation Trajectory Clustering Program with Graphical Summaries |
12 |
| BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations |
11 |
| RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application |
11 |
| PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein-Lipid-Bilayer System Building |
11 |
