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Drug Design

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Showing 151–175 of 440 papers

TitleStatusHype
Balancing Exploration and Exploitation: Disentangled β-CVAE in De Novo Drug Design—0
AlgoRxplorers | Precision in Mutation: Enhancing Drug Design with Advanced Protein Stability Prediction Tools—0
3D Molecular Generation via Virtual Dynamics—0
Deep Denerative Models for Drug Design and Response—0
DeepBioisostere: Discovering Bioisosteres with Deep Learning for a Fine Control of Multiple Molecular Properties—0
Autonomous Drug Design with Multi-Armed Bandits—0
Decomposed Direct Preference Optimization for Structure-Based Drug Design—0
AI challenges for predicting the impact of mutations on protein stability—0
Accurate Free Energy Estimations of Molecular Systems Via Flow-based Targeted Free Energy Perturbation—0
Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation—0
Hybrid quantum cycle generative adversarial network for small molecule generation—0
DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization—0
Automating reward function configuration for drug design—0
Decoding Drug Discovery: Exploring A-to-Z In silico Methods for Beginners—0
DCI: An Accurate Quality Assessment Criteria for Protein Complex Structure Models—0
AUTODIFF: Autoregressive Diffusion Modeling for Structure-based Drug Design—0
Data-Efficient Protein 3D Geometric Pretraining via Refinement of Diffused Protein Structure Decoy—0
CTAGE: Curvature-Based Topology-Aware Graph Embedding for Learning Molecular Representations—0
A Graph Completion Method that Jointly Predicts Geometry and Topology Enables Effective Molecule Assembly—0
HCAF-DTA: drug-target binding affinity prediction with cross-attention fused hypergraph neural networks—0
Geometric Constraints in Probabilistic Manifolds: A Bridge from Molecular Dynamics to Structured Diffusion Processes—0
GenShin:geometry-enhanced structural graph embodies binding pose can better predicting compound-protein interaction affinity—0
Genesis: Towards the Automation of Systems Biology Research—0
Covering Multiple Objectives with a Small Set of Solutions Using Bayesian Optimization—0
GENEOnet: A new machine learning paradigm based on Group Equivariant Non-Expansive Operators. An application to protein pocket detection—0
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