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Drug Design

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Showing 301–350 of 440 papers

TitleStatusHype
Critical review of conformational B-cell epitope prediction methodsCode0
Synthesis-driven design of 3D molecules for structure-based drug discovery using geometric transformers—0
EDoG: Adversarial Edge Detection For Graph Neural Networks—0
SVSBI: Sequence-based virtual screening of biomolecular interactionsCode0
xTrimoABFold: De novo Antibody Structure Prediction without MSA—0
Probabilistic thermal stability prediction through sparsity promoting transformer representation—0
An Efficient MCMC Approach to Energy Function Optimization in Protein Structure PredictionCode0
Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties—0
Structure-based drug design with geometric deep learning—0
ImmunoLingo: Linguistics-based formalization of the antibody language—0
Uni-Mol: A Universal 3D Molecular Representation Learning FrameworkCode0
Widely Used and Fast De Novo Drug Design by a Protein Sequence-Based Reinforcement Learning Model—0
Literature Review: Graph Kernels in Chemoinformatics—0
A Ligand-and-structure Dual-driven Deep Learning Method for the Discovery of Highly Potent GnRH1R Antagonist to treat Uterine Diseases—0
Low cost prediction of probability distributions of molecular properties for early virtual screening—0
Roughness of molecular property landscapes and its impact on modellabilityCode0
Prediction of protein allosteric signalling pathways and functional residues through paths of optimised propensity—0
Autonomous Drug Design with Multi-Armed Bandits—0
LogGENE: A smooth alternative to check loss for Deep Healthcare Inference Tasks—0
ScatterSample: Diversified Label Sampling for Data Efficient Graph Neural Network Learning—0
One-way Explainability Isn't The Message—0
Molecule Generation for Drug Design: a Graph Learning Perspective—0
Interactivity: the missing link between virtual reality technology and drug discovery pipelines—0
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
Reinforcement Learning for Personalized Drug Discovery and Design for Complex Diseases: A Systems Pharmacology Perspective—0
AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel Cyclin-dependent Kinase 20 (CDK20) Small Molecule Inhibitor—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
HelixMO: Sample-Efficient Molecular Optimization in Scene-Sensitive Latent Space—0
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
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
Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation—0
Pharmacoprint -- a combination of pharmacophore fingerprint and artificial intelligence as a tool for computer-aided drug design—0
Knowledge Guided Geometric Editing for Unsupervised Drug Design—0
Deep Denerative Models for Drug Design and Response—0
Hybrid quantum-classical machine learning for generative chemistry and drug design—0
APObind: A Dataset of Ligand Unbound Protein Conformations for Machine Learning Applications in De Novo Drug Design—0
New Candidates for Furin Inhibition as Probable Treat for COVID-19: Docking Output—0
Machine Learning Implicit Solvation for Molecular Dynamics—0
Robust Graph Meta-learning for Weakly-supervised Few-shot Node Classification—0
Realistic molecule optimization on a learned graph manifold—0
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