| Critical review of conformational B-cell epitope prediction methods | Jan 10, 2023 | BenchmarkingDrug Design | CodeCode Available | 0 |
| Synthesis-driven design of 3D molecules for structure-based drug discovery using geometric transformers | Dec 31, 2022 | Drug DesignDrug Discovery | —Unverified | 0 |
| EDoG: Adversarial Edge Detection For Graph Neural Networks | Dec 27, 2022 | Drug DesignEdge Detection | —Unverified | 0 |
| SVSBI: Sequence-based virtual screening of biomolecular interactions | Dec 27, 2022 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| xTrimoABFold: De novo Antibody Structure Prediction without MSA | Nov 30, 2022 | Computational EfficiencyDrug Design | —Unverified | 0 |
| Probabilistic thermal stability prediction through sparsity promoting transformer representation | Nov 10, 2022 | Drug Design | —Unverified | 0 |
| An Efficient MCMC Approach to Energy Function Optimization in Protein Structure Prediction | Nov 6, 2022 | CPUDrug Design | CodeCode Available | 0 |
| Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties | Oct 26, 2022 | Drug DesignDrug Discovery | —Unverified | 0 |
| Structure-based drug design with geometric deep learning | Oct 19, 2022 | Deep LearningDrug Design | —Unverified | 0 |
| ImmunoLingo: Linguistics-based formalization of the antibody language | Sep 26, 2022 | Drug DesignSpecificity | —Unverified | 0 |
| Uni-Mol: A Universal 3D Molecular Representation Learning Framework | Sep 8, 2022 | 3D geometry3D Geometry Prediction | —Unverified | 0 |
| Widely Used and Fast De Novo Drug Design by a Protein Sequence-Based Reinforcement Learning Model | Aug 14, 2022 | Drug DesignDrug Discovery | —Unverified | 0 |
| Literature Review: Graph Kernels in Chemoinformatics | Aug 9, 2022 | Drug Design | —Unverified | 0 |
| A Ligand-and-structure Dual-driven Deep Learning Method for the Discovery of Highly Potent GnRH1R Antagonist to treat Uterine Diseases | Jul 23, 2022 | Activity PredictionDrug Design | —Unverified | 0 |
| Low cost prediction of probability distributions of molecular properties for early virtual screening | Jul 21, 2022 | Drug Design | —Unverified | 0 |
| Roughness of molecular property landscapes and its impact on modellability | Jul 19, 2022 | Drug Designregression | CodeCode Available | 0 |
| Prediction of protein allosteric signalling pathways and functional residues through paths of optimised propensity | Jul 14, 2022 | Drug Design | —Unverified | 0 |
| Autonomous Drug Design with Multi-Armed Bandits | Jul 4, 2022 | Drug DesignMulti-Armed Bandits | —Unverified | 0 |
| LogGENE: A smooth alternative to check loss for Deep Healthcare Inference Tasks | Jun 19, 2022 | Binary ClassificationDrug Design | —Unverified | 0 |
| ScatterSample: Diversified Label Sampling for Data Efficient Graph Neural Network Learning | Jun 9, 2022 | Active LearningDrug Design | —Unverified | 0 |
| One-way Explainability Isn't The Message | May 5, 2022 | Drug Design | —Unverified | 0 |
| Molecule Generation for Drug Design: a Graph Learning Perspective | Feb 18, 2022 | Drug DesignGraph Learning | —Unverified | 0 |
| Interactivity: the missing link between virtual reality technology and drug discovery pipelines | Feb 8, 2022 | Drug DesignDrug Discovery | —Unverified | 0 |
| GENEOnet: A new machine learning paradigm based on Group Equivariant Non-Expansive Operators. An application to protein pocket detection | Jan 31, 2022 | Drug Design | —Unverified | 0 |
| Insights into performance evaluation of com-pound-protein interaction prediction methods | Jan 28, 2022 | Drug Design | CodeCode Available | 0 |