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Drug Design

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Showing 251–275 of 440 papers

TitleStatusHype
Computational Explorations in Biomedicine: Unraveling Molecular Dynamics for Cancer, Drug Delivery, and Biomolecular Insights using LAMMPS Simulations—0
STRIDE: Structure-guided Generation for Inverse Design of Molecules—0
Delta Score: Improving the Binding Assessment of Structure-Based Drug Design Methods—0
Conformal Drug Property Prediction with Density Estimation under Covariate Shift—0
Docking Peptides into HIV/FIV Protease with Deep Learning and Focused Peptide Docking Methods—0
PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry—0
Diffusing on Two Levels and Optimizing for Multiple Properties: A Novel Approach to Generating Molecules with Desirable Properties—0
De Novo Drug Design with Joint Transformers—0
A Comprehensive Review of Generative AI in Healthcare—0
Language models in molecular discovery—0
Curiosity as a Self-Supervised Method to Improve Exploration in De novo Drug DesignCode0
GGL-PPI: Geometric Graph Learning to Predict Mutation-Induced Binding Free Energy ChangesCode0
HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery—0
NLRP3 monomer Functional Dynamics: from the Effects of Allosteric Binding to Implications for Drug Design—0
Unveiling the frontiers of deep learning: innovations shaping diverse domains—0
The known unknowns of the Hsp90 chaperone—0
Shape-conditioned 3D Molecule Generation via Equivariant Diffusion Models—0
Learning MDL logic programs from noisy dataCode0
CTAGE: Curvature-Based Topology-Aware Graph Embedding for Learning Molecular Representations—0
Geometric Constraints in Probabilistic Manifolds: A Bridge from Molecular Dynamics to Structured Diffusion Processes—0
ReactIE: Enhancing Chemical Reaction Extraction with Weak Supervision—0
Meta-Path-based Probabilistic Soft Logic for Drug-Target Interaction Prediction—0
GEO-Nav: a geometric dataset of voltage-gated sodium channelsCode0
SynerGPT: In-Context Learning for Personalized Drug Synergy Prediction and Drug Design—0
Happy People -- Image Synthesis as Black-Box Optimization Problem in the Discrete Latent Space of Deep Generative Models—0
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