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Drug Design

Papers

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Showing 351–400 of 440 papers

TitleStatusHype
Persistent Dirac for molecular representation—0
Persistent spectral based machine learning (PerSpect ML) for drug design—0
Pharmacophore-Conditioned Diffusion Model for Ligand-Based De Novo Drug Design—0
Pharmacophore-guided de novo drug design with diffusion bridge—0
Pharmacoprint -- a combination of pharmacophore fingerprint and artificial intelligence as a tool for computer-aided drug design—0
Phen-DC 3 Induces Refolding of Human Telomeric DNA into a Chair-Type Antiparallel G-Quadruplex through Ligand Intercalation—0
PILOT: Equivariant diffusion for pocket conditioned de novo ligand generation with multi-objective guidance via importance sampling—0
PlayMolecule Viewer: a toolkit for the visualization of molecules and other data—0
PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry—0
Position: Graph Learning Will Lose Relevance Due To Poor Benchmarks—0
Predicting drug-target interaction using 3D structure-embedded graph representations from graph neural networks—0
Prediction of protein allosteric signalling pathways and functional residues through paths of optimised propensity—0
PrefixMol: Target- and Chemistry-aware Molecule Design via Prefix Embedding—0
Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation—0
Pre-training of Graph Neural Network for Modeling Effects of Mutations on Protein-Protein Binding Affinity—0
Probabilistic thermal stability prediction through sparsity promoting transformer representation—0
Protein-protein docking using a tensor train black-box optimization method—0
Pushing the boundaries of Structure-Based Drug Design through Collaboration with Large Language Models—0
Quadratic unconstrained binary optimization and constraint programming approaches for lattice-based cyclic peptide docking—0
Quantitative Prediction of Protein-Polyelectrolyte Binding Thermodynamics: Adsorption of Heparin-Analog Polysulfates to the SARS-CoV-2 Spike Protein RBD—0
Quantum-Inspired Machine Learning for Molecular Docking—0
Quantum-inspired Reinforcement Learning for Synthesizable Drug Design—0
Quantum-machine-assisted Drug Discovery: Survey and Perspective—0
ReactIE: Enhancing Chemical Reaction Extraction with Weak Supervision—0
Realistic molecule optimization on a learned graph manifold—0
Recognition of potential Covid-19 drug treatments through the study of existing protein-drug and protein-protein structures: an analysis of kinetically active residues—0
Multi-Objective De Novo Drug Design with Conditional Graph Generative ModelCode0
Uni-Mol: A Universal 3D Molecular Representation Learning FrameworkCode0
Mol-MoE: Training Preference-Guided Routers for Molecule GenerationCode0
DeeperBind: Enhancing Prediction of Sequence Specificities of DNA Binding ProteinsCode0
Molecular Representation Learning by Leveraging Chemical InformationCode0
Molecular Graph Contrastive Learning with Line GraphCode0
Towards Cross-Modal Text-Molecule Retrieval with Better Modality AlignmentCode0
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to MoleculesCode0
DeepAtom: A Framework for Protein-Ligand Binding Affinity PredictionCode0
NovoMol: Recurrent Neural Network for Orally Bioavailable Drug Design and Validation on PDGFRα ReceptorCode0
M2oE: Multimodal Collaborative Expert Peptide ModelCode0
Fréchet ChemNet Distance: A metric for generative models for molecules in drug discoveryCode0
Ollivier persistent Ricci curvature (OPRC) based molecular representation for drug designCode0
ResAtom System: Protein and Ligand Affinity Prediction Model Based on Deep LearningCode0
BoKDiff: Best-of-K Diffusion Alignment for Target-Specific 3D Molecule GenerationCode0
Rethinking Molecular Design: Integrating Latent Variable and Auto-Regressive Models for Goal Directed GenerationCode0
SVSBI: Sequence-based virtual screening of biomolecular interactionsCode0
Towards Explainable Anticancer Compound Sensitivity Prediction via Multimodal Attention-based Convolutional EncodersCode0
Curiosity as a Self-Supervised Method to Improve Exploration in De novo Drug DesignCode0
Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer TherapyCode0
Assay2Mol: large language model-based drug design using BioAssay contextCode0
Learning MDL logic programs from noisy dataCode0
Peptipedia: a comprehensive database for peptide research supported by Assembled predictive models and Data Mining approachesCode0
An Equivariant Generative Framework for Molecular Graph-Structure Co-DesignCode0
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