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Drug Design

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Showing 351–375 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 Information—0
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
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