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Drug Design

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Showing 151–200 of 440 papers

TitleStatusHype
Towards Efficient Molecular Property Optimization with Graph Energy Based Models—0
E2CB2former: Effecitve and Explainable Transformer for CB2 Receptor Ligand Activity Prediction—0
Mol-MoE: Training Preference-Guided Routers for Molecule GenerationCode0
Covering Multiple Objectives with a Small Set of Solutions Using Bayesian Optimization—0
REINFORCE-ING Chemical Language Models in Drug Design—0
BoKDiff: Best-of-K Diffusion Alignment for Target-Specific 3D Molecule GenerationCode0
Federated Discrete Denoising Diffusion Model for Molecular Generation with OpenFLCode0
Molecular Graph Contrastive Learning with Line GraphCode0
AlgoRxplorers | Precision in Mutation: Enhancing Drug Design with Advanced Protein Stability Prediction Tools—0
EquiBoost: An Equivariant Boosting Approach to Molecular Conformation GenerationCode0
Unified Guidance for Geometry-Conditioned Molecular Generation—0
BioTD: an online database of biotoxins—0
Decoding Drug Discovery: Exploring A-to-Z In silico Methods for Beginners—0
Quadratic unconstrained binary optimization and constraint programming approaches for lattice-based cyclic peptide docking—0
Pharmacophore-guided de novo drug design with diffusion bridge—0
Vector Optimization with Gaussian Process BanditsCode0
Rectified Flow For Structure Based Drug Design—0
Enhancing Molecular Design through Graph-based Topological Reinforcement Learning—0
M2oE: Multimodal Collaborative Expert Peptide ModelCode0
Evaluating Molecule Synthesizability via Retrosynthetic Planning and Reaction Prediction—0
Hashing for Protein Structure Similarity Search—0
Dockformer: A transformer-based molecular docking paradigm for large-scale virtual screening—0
Improving Molecular Graph Generation with Flow Matching and Optimal Transport—0
Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer TherapyCode0
Towards Cross-Modal Text-Molecule Retrieval with Better Modality AlignmentCode0
TurboHopp: Accelerated Molecule Scaffold Hopping with Consistency ModelsCode0
SAFE setup for generative molecular design—0
ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design—0
Y-Mol: A Multiscale Biomedical Knowledge-Guided Large Language Model for Drug Development—0
Diversity-Aware Reinforcement Learning for de novo Drug Design—0
Systems-Structure-Based Drug Design—0
Boltzmann-Aligned Inverse Folding Model as a Predictor of Mutational Effects on Protein-Protein Interactions—0
SynthFormer: Equivariant Pharmacophore-based Generation of Synthesizable Molecules for Ligand-Based Drug Design—0
Enhancing Solution Efficiency in Reinforcement Learning: Leveraging Sub-GFlowNet and Entropy Integration—0
Binding Affinity Prediction: From Conventional to Machine Learning-Based Approaches—0
FlexSBDD: Structure-Based Drug Design with Flexible Protein Modeling—0
PepINVENT: Generative peptide design beyond the natural amino acids—0
Self-Organizing Maps of Unbiased Ligand-Target Binding Pathways and Kinetics—0
GFlowNet Pretraining with Inexpensive Rewards—0
Quantum-inspired Reinforcement Learning for Synthesizable Drug Design—0
A Perspective on AI-Guided Molecular Simulations in VR: Exploring Strategies for Imitation Learning in Hyperdimensional Molecular Systems—0
Quantitative Prediction of Protein-Polyelectrolyte Binding Thermodynamics: Adsorption of Heparin-Analog Polysulfates to the SARS-CoV-2 Spike Protein RBD—0
Quantum-machine-assisted Drug Discovery: Survey and Perspective—0
Mayer-homology learning prediction of protein-ligand binding affinities—0
Genesis: Towards the Automation of Systems Biology Research—0
Rethinking Molecular Design: Integrating Latent Variable and Auto-Regressive Models for Goal Directed GenerationCode0
Fragment and Geometry Aware Tokenization of Molecules for Structure-Based Drug Design Using Language Models—0
GNN-SKAN: Harnessing the Power of SwallowKAN to Advance Molecular Representation Learning with GNNs—0
Vertex-Edge Weighted Molecular Graphs: A study on topological indices and their relevance to physicochemical properties of drugs in use cancer treatment—0
CavDetect: A DBSCAN Algorithm based Novel Cavity Detection Model on Protein Structure—0
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