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Drug Design

Papers

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Showing 401–440 of 440 papers

TitleStatusHype
LogGENE: A smooth alternative to check loss for Deep Healthcare Inference Tasks—0
Low cost prediction of probability distributions of molecular properties for early virtual screening—0
Machine learning for the prediction of safe and biologically active organophosphorus molecules—0
Machine Learning Implicit Solvation for Molecular Dynamics—0
Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges—0
Mayer-homology learning prediction of protein-ligand binding affinities—0
Meta-Path-based Probabilistic Soft Logic for Drug-Target Interaction Prediction—0
Meta-QSAR: a large-scale application of meta-learning to drug design and discovery—0
Meta Reinforcement Learning with Latent Variable Gaussian Processes—0
Molecular Design in Synthetically Accessible Chemical Space via Deep Reinforcement Learning—0
Molecular Diffusion Models with Virtual Receptors—0
Molecular docking studies on Jensenone from eucalyptus essential oil as a potential inhibitor of COVID 19 corona virus infection—0
Molecular Graph Generation via Geometric Scattering—0
Molecular Property Prediction by Semantic-invariant Contrastive Learning—0
Molecule Generation for Drug Design: a Graph Learning Perspective—0
Molecule Generation from Input-Attributions over Graph Convolutional Networks—0
Antibody DomainBed: Out-of-Distribution Generalization in Therapeutic Protein Design—0
Navigating the Maize: Cyclic and conditional computational graphs for molecular simulation—0
New Candidates for Furin Inhibition as Probable Treat for COVID-19: Docking Output—0
NLRP3 monomer Functional Dynamics: from the Effects of Allosteric Binding to Implications for Drug Design—0
Old Drugs for Newly Emerging Viral Disease, COVID-19: Bioinformatic Prospective—0
One-way Explainability Isn't The Message—0
Optimization of Tree Ensembles—0
Optimized Drug Design using Multi-Objective Evolutionary Algorithms with SELFIES—0
Optimizing Drug Design by Merging Generative AI With Active Learning Frameworks—0
Overview of Current Type I/II Kinase Inhibitors—0
ParaVS: A Simple, Fast, Efficient and Flexible Graph Neural Network Framework for Structure-Based Virtual Screening—0
PepINVENT: Generative peptide design beyond the natural amino acids—0
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
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