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Drug Design

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Showing 251–300 of 440 papers

TitleStatusHype
Synergistic Benefits of Joint Molecule Generation and Property Prediction—0
Unveiling the frontiers of deep learning: innovations shaping diverse domains—0
Using Deep Reinforcement Learning to Generate Rationales for Molecules—0
Using the structural kinome to systematize kinase drug discovery—0
Vertex-Edge Weighted Molecular Graphs: A study on topological indices and their relevance to physicochemical properties of drugs in use cancer treatment—0
Robust Graph Meta-learning for Weakly-supervised Few-shot Node Classification—0
Widely Used and Fast De Novo Drug Design by a Protein Sequence-Based Reinforcement Learning Model—0
xTrimoABFold: De novo Antibody Structure Prediction without MSA—0
Y-Mol: A Multiscale Biomedical Knowledge-Guided Large Language Model for Drug Development—0
Multi-objective generative AI for designing novel brain-targeting small molecules—0
GNN-SKAN: Harnessing the Power of SwallowKAN to Advance Molecular Representation Learning with GNNs—0
Evolutionary training-free guidance in diffusion model for 3D multi-objective molecular generation—0
3D Molecular Generation via Virtual Dynamics—0
A 3D pocket-aware and evolutionary conserved interaction guided diffusion model for molecular optimization—0
Accurate Free Energy Estimations of Molecular Systems Via Flow-based Targeted Free Energy Perturbation—0
A Comprehensive Review of Emerging Approaches in Machine Learning for De Novo PROTAC Design—0
A Comprehensive Review of Generative AI in Healthcare—0
A Constraint Programming Approach to Weighted Isomorphic Mapping of Fragment-based Shape Signatures—0
Active Learning-Guided Seq2Seq Variational Autoencoder for Multi-target Inhibitor Generation—0
A Graph Completion Method that Jointly Predicts Geometry and Topology Enables Effective Molecule Assembly—0
AI challenges for predicting the impact of mutations on protein stability—0
AlgoRxplorers | Precision in Mutation: Enhancing Drug Design with Advanced Protein Stability Prediction Tools—0
A Ligand-and-structure Dual-driven Deep Learning Method for the Discovery of Highly Potent GnRH1R Antagonist to treat Uterine Diseases—0
AlphaFold2 for protein structure prediction: Best practices and critical analyses—0
AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel Cyclin-dependent Kinase 20 (CDK20) Small Molecule Inhibitor—0
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design—0
Ant Colony Optimization for Inferring Key Gene Interactions—0
A Perspective on AI-Guided Molecular Simulations in VR: Exploring Strategies for Imitation Learning in Hyperdimensional Molecular Systems—0
APObind: A Dataset of Ligand Unbound Protein Conformations for Machine Learning Applications in De Novo Drug Design—0
Application and Assessment of Deep Learning for the Generation of Potential NMDA Receptor Antagonists—0
Approximation-Generalization Trade-offs under (Approximate) Group Equivariance—0
Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective—0
AUTODIFF: Autoregressive Diffusion Modeling for Structure-based Drug Design—0
Automating reward function configuration for drug design—0
Autonomous Drug Design with Multi-Armed Bandits—0
Balancing Exploration and Exploitation: Disentangled β-CVAE in De Novo Drug Design—0
Best Arm Identification in Generalized Linear Bandits—0
Beyond Chemical QA: Evaluating LLM's Chemical Reasoning with Modular Chemical Operations—0
Binding Affinity Prediction: From Conventional to Machine Learning-Based Approaches—0
BioTD: an online database of biotoxins—0
Boltzmann-Aligned Inverse Folding Model as a Predictor of Mutational Effects on Protein-Protein Interactions—0
Calotropin from milk of Calotropis gigantean a potent inhibitor of COVID 19 corona virus infection by Molecular docking studies—0
CavDetect: A DBSCAN Algorithm based Novel Cavity Detection Model on Protein Structure—0
HelixMO: Sample-Efficient Molecular Optimization in Scene-Sensitive Latent Space—0
Cellular forgetting, desensitisation, stress and aging in signalling networks. When do cells refuse to learn more?—0
Challenges ahead Electron Microscopy for Structural Biology from the Image Processing point of view—0
Combating small molecule aggregation with machine learning—0
Combining GCN Structural Learning with LLM Chemical Knowledge for or Enhanced Virtual Screening—0
Composing Molecules with Multiple Property Constraints—0
ComPPI, a cellular compartment-specific database for protein-protein interaction network analysis—0
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