| Calotropin from milk of Calotropis gigantean a potent inhibitor of COVID 19 corona virus infection by Molecular docking studies | Dec 11, 2020 | Drug DesignMolecular Docking | —Unverified | 0 |
| A Comparative Analysis of the Ensemble Methods for Drug Design | Dec 11, 2020 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| Dr-COVID: Graph Neural Networks for SARS-CoV-2 Drug Repurposing | Dec 3, 2020 | Drug DesignGraph Neural Network | CodeCode Available | 0 |
| RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design | Nov 25, 2020 | Drug DesignRetrosynthesis | —Unverified | 0 |
| Inverted repeats in coronavirus SARS-CoV-2 genome and implications in evolution | Nov 24, 2020 | Drug Design | —Unverified | 0 |
| Ollivier persistent Ricci curvature (OPRC) based molecular representation for drug design | Nov 20, 2020 | BIG-bench Machine LearningDrug Design | CodeCode Available | 0 |
| Investigating 3D Atomic Environments for Enhanced QSAR | Oct 24, 2020 | Drug Design | CodeCode Available | 1 |
| Scaffold-constrained molecular generation | Sep 15, 2020 | Drug DesignDrug Discovery | —Unverified | 0 |
| Surveying the side-chain network approach to protein structure and dynamics: The SARS-CoV-2 spike protein as an illustrative case | Sep 9, 2020 | Drug Design | —Unverified | 0 |
| Pre-training of Graph Neural Network for Modeling Effects of Mutations on Protein-Protein Binding Affinity | Aug 28, 2020 | Drug DesignGraph Neural Network | —Unverified | 0 |
| Graph-convolution neural network-based flexible docking utilizing coarse-grained distance matrix | Aug 27, 2020 | Drug DesignPrediction | —Unverified | 0 |
| Hopfield Networks is All You Need | Jul 16, 2020 | AllDrug Design | CodeCode Available | 2 |
| Multiscale Simulations of Complex Systems by Learning their Effective Dynamics | Jun 24, 2020 | Drug DesignWeather Forecasting | CodeCode Available | 1 |
| We Should at Least Be Able to Design Molecules That Dock Well | Jun 20, 2020 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| A Workflow for Exploring Ligand Dissociation from a Macromolecule: Efficient Random Acceleration Molecular Dynamics Simulation and Interaction Fingerprints Analysis of Ligand Trajectories | Jun 19, 2020 | Drug Design | CodeCode Available | 1 |
| Self-Supervised Graph Transformer on Large-Scale Molecular Data | Jun 18, 2020 | Drug DesignMolecular Property Prediction | CodeCode Available | 1 |
| Research and development of MolAICal for drug design via deep learning and classical programming | Jun 17, 2020 | Deep LearningDrug Design | —Unverified | 0 |
| Sample-Efficient Optimization in the Latent Space of Deep Generative Models via Weighted Retraining | Jun 16, 2020 | Drug DesignMolecular Graph Generation | CodeCode Available | 1 |
| Drug–target affinity prediction using graph neural network and contact maps | Jun 1, 2020 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| InteractionNet: Modeling and Explaining of Noncovalent Protein-Ligand Interactions with Noncovalent Graph Neural Network and Layer-Wise Relevance Propagation | May 12, 2020 | Drug DesignGraph Neural Network | —Unverified | 0 |
| Evolutionary Multi-Objective Design of SARS-CoV-2 Protease Inhibitor Candidates | May 6, 2020 | Drug Design | —Unverified | 0 |
| Computing Absolute Free Energy with Deep Generative Models | May 1, 2020 | Drug Design | —Unverified | 0 |
| Molecular Design in Synthetically Accessible Chemical Space via Deep Reinforcement Learning | Apr 29, 2020 | Deep Reinforcement LearningDrug Design | —Unverified | 0 |
| Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning | Apr 26, 2020 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Recognition of potential Covid-19 drug treatments through the study of existing protein-drug and protein-protein structures: an analysis of kinetically active residues | Apr 21, 2020 | Drug Design | —Unverified | 0 |
