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Drug Design

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TitleStatusHype
GENEOnet: A new machine learning paradigm based on Group Equivariant Non-Expansive Operators. An application to protein pocket detection—0
Insights into performance evaluation of com-pound-protein interaction prediction methodsCode0
Molecule Generation from Input-Attributions over Graph Convolutional Networks—0
Semi-Supervised GCN for learning Molecular Structure-Activity Relationships—0
AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel Cyclin-dependent Kinase 20 (CDK20) Small Molecule Inhibitor—0
Reinforcement Learning for Personalized Drug Discovery and Design for Complex Diseases: A Systems Pharmacology Perspective—0
Frequent Itemset-driven Search for Finding Minimum Node Separators in Complex Networks—0
A Constraint Programming Approach to Weighted Isomorphic Mapping of Fragment-based Shape Signatures—0
Learning to Detect Critical Nodes in Sparse Graphs via Feature Importance Awareness—0
Molecular Contrastive Learning with Chemical Element Knowledge GraphCode1
HelixMO: Sample-Efficient Molecular Optimization in Scene-Sensitive Latent Space—0
Independent SE(3)-Equivariant Models for End-to-End Rigid Protein DockingCode1
Equivalent Distance Geometry Error for Molecular Conformation ComparisonCode0
AI challenges for predicting the impact of mutations on protein stability—0
Structure-aware generation of drug-like molecules—0
Combining Latent Space and Structured Kernels for Bayesian Optimization over Combinatorial SpacesCode1
DOCKSTRING: easy molecular docking yields better benchmarks for ligand designCode1
De Novo Molecular Generation with Stacked Adversarial Model—0
Molecular Graph Generation via Geometric Scattering—0
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design—0
Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design—0
Pharmacoprint -- a combination of pharmacophore fingerprint and artificial intelligence as a tool for computer-aided drug design—0
Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation—0
Knowledge Guided Geometric Editing for Unsupervised Drug Design—0
GraphGT: Machine Learning Datasets for Graph Generation and TransformationCode1
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