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Drug Design

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Showing 251–275 of 440 papers

TitleStatusHype
PrefixMol: Target- and Chemistry-aware Molecule Design via Prefix Embedding—0
3D Molecular Generation via Virtual Dynamics—0
Transfer Learning for Bayesian Optimization: A Survey—0
Protein-protein docking using a tensor train black-box optimization method—0
Data-Efficient Protein 3D Geometric Pretraining via Refinement of Diffused Protein Structure Decoy—0
Persistent Dirac for molecular representation—0
StriderNET: A Graph Reinforcement Learning Approach to Optimize Atomic Structures on Rough Energy Landscapes—0
Domain-Agnostic Molecular Generation with Chemical FeedbackCode1
Geometric Graph Learning with Extended Atom-Types Features for Protein-Ligand Binding Affinity PredictionCode0
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
Multi-modal Molecule Structure-text Model for Text-based Retrieval and EditingCode2
xTrimoABFold: De novo Antibody Structure Prediction without MSA—0
Protein Language Models and Structure Prediction: Connection and ProgressionCode1
Reinforced Genetic Algorithm for Structure-based Drug DesignCode1
Probabilistic thermal stability prediction through sparsity promoting transformer representation—0
An Efficient MCMC Approach to Energy Function Optimization in Protein Structure PredictionCode0
A Systematic Survey of Chemical Pre-trained ModelsCode2
Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties—0
Structure-based Drug Design with Equivariant Diffusion ModelsCode2
Structure-based drug design with geometric deep learning—0
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug DesignCode1
DiffDock: Diffusion Steps, Twists, and Turns for Molecular DockingCode3
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