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Drug Design

Papers

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Showing 351–400 of 440 papers

TitleStatusHype
Retro Drug Design: From Target Properties to Molecular Structures—0
tFold-TR: Combining Deep Learning Enhanced Hybrid Potential Energy for Template-Based Modeling Structure Refinement—0
Combating small molecule aggregation with machine learning—0
Using the structural kinome to systematize kinase drug discovery—0
Learning to design drug-like molecules in three-dimensional space using deep generative models—0
ResAtom System: Protein and Ligand Affinity Prediction Model Based on Deep LearningCode0
Using Molecular Embeddings in QSAR Modeling: Does it Make a Difference?Code0
Molecular Representation Learning by Leveraging Chemical InformationCode0
Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective—0
ParaVS: A Simple, Fast, Efficient and Flexible Graph Neural Network Framework for Structure-Based Virtual Screening—0
Peptipedia: a comprehensive database for peptide research supported by Assembled predictive models and Data Mining approachesCode0
Learning to Search for Fast Maximum Common Subgraph Detection—0
A Comparative Analysis of the Ensemble Methods for Drug DesignCode0
Calotropin from milk of Calotropis gigantean a potent inhibitor of COVID 19 corona virus infection by Molecular docking studies—0
Dr-COVID: Graph Neural Networks for SARS-CoV-2 Drug RepurposingCode0
RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design—0
Inverted repeats in coronavirus SARS-CoV-2 genome and implications in evolution—0
Ollivier persistent Ricci curvature (OPRC) based molecular representation for drug designCode0
Scaffold-constrained molecular generation—0
Surveying the side-chain network approach to protein structure and dynamics: The SARS-CoV-2 spike protein as an illustrative case—0
Pre-training of Graph Neural Network for Modeling Effects of Mutations on Protein-Protein Binding Affinity—0
Graph-convolution neural network-based flexible docking utilizing coarse-grained distance matrix—0
Research and development of MolAICal for drug design via deep learning and classical programming—0
InteractionNet: Modeling and Explaining of Noncovalent Protein-Ligand Interactions with Noncovalent Graph Neural Network and Layer-Wise Relevance Propagation—0
Evolutionary Multi-Objective Design of SARS-CoV-2 Protease Inhibitor Candidates—0
Computing Absolute Free Energy with Deep Generative Models—0
Molecular Design in Synthetically Accessible Chemical Space via Deep Reinforcement Learning—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
Molecular docking studies on Jensenone from eucalyptus essential oil as a potential inhibitor of COVID 19 corona virus infection—0
Continuous Representation of Molecules Using Graph Variational Autoencoder—0
CogMol: Target-Specific and Selective Drug Design for COVID-19 Using Deep Generative Models—0
Application and Assessment of Deep Learning for the Generation of Potential NMDA Receptor Antagonists—0
Direct Coupling Analysis of Epistasis in Allosteric Materials—0
Old Drugs for Newly Emerging Viral Disease, COVID-19: Bioinformatic Prospective—0
A Deep Generative Model for Fragment-Based Molecule GenerationCode0
Persistent spectral based machine learning (PerSpect ML) for drug design—0
Learning of signaling networks: molecular mechanisms—0
Composing Molecules with Multiple Property Constraints—0
Graph-augmented Convolutional Networks on Drug-Drug Interactions Prediction—0
DeepAtom: A Framework for Protein-Ligand Binding Affinity PredictionCode0
CASTER: Predicting Drug Interactions with Chemical Substructure RepresentationCode0
Image-Conditioned Graph Generation for Road Network ExtractionCode0
The recent advances in the mathematical modelling of human pluripotent stem cells—0
FfDL : A Flexible Multi-tenant Deep Learning Platform—0
PaccMann^RL: Designing anticancer drugs from transcriptomic data via reinforcement learning—0
DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning—0
Development of a Fragment-Based Machine Learning Algorithm for Designing Hybrid Drugs Optimized for Permeating Gram-Negative Bacteria—0
Towards Interpretable Sparse Graph Representation Learning with Laplacian Pooling—0
Best Arm Identification in Generalized Linear Bandits—0
Towards Explainable Anticancer Compound Sensitivity Prediction via Multimodal Attention-based Convolutional EncodersCode0
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