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Drug Design

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Showing 351–375 of 440 papers

TitleStatusHype
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
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