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Drug Design

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Showing 101–150 of 440 papers

TitleStatusHype
FusionDTI: Fine-grained Binding Discovery with Token-level Fusion for Drug-Target InteractionCode1
O-GNN: Incorporating Ring Priors into Molecular ModelingCode1
Structure-based Drug Design Benchmark: Do 3D Methods Really Dominate?Code1
DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural NetworksCode1
General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug DesignCode1
Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural NetworksCode1
Exploiting Pretrained Biochemical Language Models for Targeted Drug DesignCode1
Small Molecule Optimization with Large Language ModelsCode1
Structure-based drug design by denoising voxel gridsCode1
De novo Drug Design using Reinforcement Learning with Multiple GPT AgentsCode1
Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug DesignCode1
What Ails Generative Structure-based Drug Design: Expressivity is Too Little or Too Much?Code1
BioChemInsight: An Open-Source Toolkit for Automated Identification and Recognition of Optical Chemical Structures and Activity Data in Scientific PublicationsCode1
Protein language models are performant in structure-free virtual screeningCode1
DiffBindFR: An SE(3) Equivariant Network for Flexible Protein-Ligand DockingCode1
Graph Diffusion Policy OptimizationCode1
DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold HoppingCode1
Carbonic anhydrase II simulated with a universal neural network potentialCode0
Roughness of molecular property landscapes and its impact on modellabilityCode0
An Equivariant Generative Framework for Molecular Graph-Structure Co-DesignCode0
Bridging Quantum and Classical Computing in Drug Design: Architecture Principles for Improved Molecule GenerationCode0
Discriminative Embeddings of Latent Variable Models for Structured DataCode0
Rethinking Molecular Design: Integrating Latent Variable and Auto-Regressive Models for Goal Directed GenerationCode0
An Efficient MCMC Approach to Energy Function Optimization in Protein Structure PredictionCode0
ResAtom System: Protein and Ligand Affinity Prediction Model Based on Deep LearningCode0
Rigid Protein-Protein Docking via Equivariant Elliptic-Paraboloid Interface PredictionCode0
BoKDiff: Best-of-K Diffusion Alignment for Target-Specific 3D Molecule GenerationCode0
Diff4VS: HIV-inhibiting Molecules Generation with Classifier Guidance Diffusion for Virtual ScreeningCode0
Protein-Ligand Scoring with Convolutional Neural NetworksCode0
Sever: A Robust Meta-Algorithm for Stochastic OptimizationCode0
DeepRLI: A Multi-objective Framework for Universal Protein--Ligand Interaction PredictionCode0
Deep Reinforcement Learning for De-Novo Drug DesignCode0
Peptipedia: a comprehensive database for peptide research supported by Assembled predictive models and Data Mining approachesCode0
Predicting solvation free energies with an implicit solvent machine learning potentialCode0
NovoMol: Recurrent Neural Network for Orally Bioavailable Drug Design and Validation on PDGFRα ReceptorCode0
DeeperBind: Enhancing Prediction of Sequence Specificities of DNA Binding ProteinsCode0
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to MoleculesCode0
Ollivier persistent Ricci curvature (OPRC) based molecular representation for drug designCode0
Multi-Objective De Novo Drug Design with Conditional Graph Generative ModelCode0
DeepAtom: A Framework for Protein-Ligand Binding Affinity PredictionCode0
Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer TherapyCode0
Molecular Graph Contrastive Learning with Line GraphCode0
CrossBind: Collaborative Cross-Modal Identification of Protein Nucleic-Acid-Binding ResiduesCode0
Curiosity as a Self-Supervised Method to Improve Exploration in De novo Drug DesignCode0
Critical review of conformational B-cell epitope prediction methodsCode0
M2oE: Multimodal Collaborative Expert Peptide ModelCode0
Assay2Mol: large language model-based drug design using BioAssay contextCode0
A Deep Generative Model for Fragment-Based Molecule GenerationCode0
Large Language Models for Controllable Multi-property Multi-objective Molecule OptimizationCode0
Learning big logical rules by joining small rulesCode0
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